(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate

C16H14N3O2- — CID 2473221

IUPAC(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(CCC#N)cc2/C=C/C(=O)[O-])cc1
InChIInChI=1S/C16H15N3O2/c1-12-3-5-13(6-4-12)16-14(7-8-15(20)21)11-19(18-16)10-2-9-17/h3-8,11H,2,10H2,1H3,(H,20,21)/p-1/b8-7+
InChIKeyNAZMHZNZTLOWII-BQYQJAHWSA-M
MW280.31 g/mol
LogP1.54
Rot. Bonds5

About (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate

(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2473221) has the molecular formula C16H14N3O2- and a molecular weight of 280.31 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID2473221
Molecular FormulaC16H14N3O2-
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(CCC#N)cc2/C=C/C(=O)[O-])cc1
InChIInChI=1S/C16H15N3O2/c1-12-3-5-13(6-4-12)16-14(7-8-15(20)21)11-19(18-16)10-2-9-17/h3-8,11H,2,10H2,1H3,(H,20,21)/p-1/b8-7+
InChIKeyNAZMHZNZTLOWII-BQYQJAHWSA-M
XLogP1.54
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate 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

3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6899098

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate (CID 2473221) is (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate is Cc1ccc(-c2nn(CCC#N)cc2/C=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is NAZMHZNZTLOWII-BQYQJAHWSA-M. The full InChI is InChI=1S/C16H15N3O2/c1-12-3-5-13(6-4-12)16-14(7-8-15(20)21)11-19(18-16)10-2-9-17/h3-8,11H,2,10H2,1H3,(H,20,21)/p-1/b8-7+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate?
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 280.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2473221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).