3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile

C26H20N4O2 — CID 74274578

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)C(C#N)=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C26H20N4O2/c1-32-24-11-5-9-20(14-24)26(31)22(15-27)13-23-18-30(17-19-7-3-2-4-8-19)29-25(23)21-10-6-12-28-16-21/h2-14,16,18H,17H2,1H3
InChIKeyFVUBSQKPYFAICS-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.79
Rot. Bonds7

About 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile (PubChem CID 74274578) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
PubChem CID74274578
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1cccc(C(=O)C(C#N)=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C26H20N4O2/c1-32-24-11-5-9-20(14-24)26(31)22(15-27)13-23-18-30(17-19-7-3-2-4-8-19)29-25(23)21-10-6-12-28-16-21/h2-14,16,18H,17H2,1H3
InChIKeyFVUBSQKPYFAICS-UHFFFAOYSA-N
XLogP4.79
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 78651578
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
CID 9187736
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
(Z)-1-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-(4-methylpiperazin-1-yl)methanimine
CID 9142774
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9175064

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile (CID 74274578) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile is COc1cccc(C(=O)C(C#N)=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is FVUBSQKPYFAICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-32-24-11-5-9-20(14-24)26(31)22(15-27)13-23-18-30(17-19-7-3-2-4-8-19)29-25(23)21-10-6-12-28-16-21/h2-14,16,18H,17H2,1H3.
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 420.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 74274578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).