5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C40H35N7O2 — CID 139489509

IUPAC5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1cccc(OCc2c(C#N)c(C)nn2-c2ccccc2)c1C.Cc1nn(-c2ccccc2)c(COc2ccc(CC#N)cc2)c1C#N
InChIInChI=1S/C20H16N4O.C20H19N3O/c1-15-19(13-22)20(24(23-15)17-5-3-2-4-6-17)14-25-18-9-7-16(8-10-18)11-12-21;1-14-8-7-11-20(15(14)2)24-13-19-18(12-21)16(3)22-23(19)17-9-5-4-6-10-17/h2-10H,11,14H2,1H3;4-11H,13H2,1-3H3
InChIKeyXAHFNRLATGNIPW-UHFFFAOYSA-N
MW645.77 g/mol
LogP7.95
Rot. Bonds9

About 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 139489509) has the molecular formula C40H35N7O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID139489509
Molecular FormulaC40H35N7O2
Molecular Weight645.77 g/mol
Exact Mass645.29
IUPAC Name5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1cccc(OCc2c(C#N)c(C)nn2-c2ccccc2)c1C.Cc1nn(-c2ccccc2)c(COc2ccc(CC#N)cc2)c1C#N
InChIInChI=1S/C20H16N4O.C20H19N3O/c1-15-19(13-22)20(24(23-15)17-5-3-2-4-6-17)14-25-18-9-7-16(8-10-18)11-12-21;1-14-8-7-11-20(15(14)2)24-13-19-18(12-21)16(3)22-23(19)17-9-5-4-6-10-17/h2-10H,11,14H2,1H3;4-11H,13H2,1-3H3
InChIKeyXAHFNRLATGNIPW-UHFFFAOYSA-N
XLogP7.95
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489516
N-[2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]ethyl]benzenesulfonamide
CID 139489528
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
CID 175068465
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 30909183
1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
CID 155672057
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
CID 22356632
5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 2104000
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 139489509) is 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1cccc(OCc2c(C#N)c(C)nn2-c2ccccc2)c1C.Cc1nn(-c2ccccc2)c(COc2ccc(CC#N)cc2)c1C#N.
What is the InChIKey of 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XAHFNRLATGNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C20H19N3O/c1-15-19(13-22)20(24(23-15)17-5-3-2-4-6-17)14-25-18-9-7-16(8-10-18)11-12-21;1-14-8-7-11-20(15(14)2)24-13-19-18(12-21)16(3)22-23(19)17-9-5-4-6-10-17/h2-10H,11,14H2,1H3;4-11H,13H2,1-3H3.
What are the key properties of 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 645.77 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 139489509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).