(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

C26H22N4O2 — CID 92519631

IUPAC(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)c2ccccn2)cc1OC
InChIInChI=1S/C26H22N4O2/c1-31-24-12-11-20(15-25(24)32-2)26-22(14-21(16-27)23-10-6-7-13-28-23)18-30(29-26)17-19-8-4-3-5-9-19/h3-15,18H,17H2,1-2H3/b21-14+
InChIKeyGFKRMUBYGNQVIT-KGENOOAVSA-N
MW422.49 g/mol
LogP5.07
Rot. Bonds7

About (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 92519631) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID92519631
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)c2ccccn2)cc1OC
InChIInChI=1S/C26H22N4O2/c1-31-24-12-11-20(15-25(24)32-2)26-22(14-21(16-27)23-10-6-7-13-28-23)18-30(29-26)17-19-8-4-3-5-9-19/h3-15,18H,17H2,1-2H3/b21-14+
InChIKeyGFKRMUBYGNQVIT-KGENOOAVSA-N
XLogP5.07
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1-benzyl-3-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 92519587
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47006186
(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 1295286
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258
(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide
CID 23099681
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (CID 92519631) is (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is COc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)c2ccccn2)cc1OC.
What is the InChIKey of (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is GFKRMUBYGNQVIT-KGENOOAVSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-31-24-12-11-20(15-25(24)32-2)26-22(14-21(16-27)23-10-6-7-13-28-23)18-30(29-26)17-19-8-4-3-5-9-19/h3-15,18H,17H2,1-2H3/b21-14+.
What are the key properties of (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 422.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 92519631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).