CVL

5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

Created:	2016-06-13
Last modified:	2018-03-14

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1 entries where CVL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	17

2D diagram of CVL

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Chemical Component Summary
Name	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
Formula	C₂₆ H₃₂ N₆ O₄
Molecular Weight	492.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
SMILES	OpenEye OEToolkits	2.0.5	CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C
InChI	InChI	1.03	InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)
InChIKey	InChI	1.03	LSMMVMRAIOYJHV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71460705
ChEMBL	CHEMBL2171456

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