3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

C14H11ClN4O — CID 126774113

IUPAC3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCn1cc(C=C(C#N)C(N)=O)c(-c2ccccc2Cl)n1
InChIInChI=1S/C14H11ClN4O/c1-19-8-10(6-9(7-16)14(17)20)13(18-19)11-4-2-3-5-12(11)15/h2-6,8H,1H3,(H2,17,20)
InChIKeyUDJOCGVELYUMFJ-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.13
Rot. Bonds3

About 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 126774113) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID126774113
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCn1cc(C=C(C#N)C(N)=O)c(-c2ccccc2Cl)n1
InChIInChI=1S/C14H11ClN4O/c1-19-8-10(6-9(7-16)14(17)20)13(18-19)11-4-2-3-5-12(11)15/h2-6,8H,1H3,(H2,17,20)
InChIKeyUDJOCGVELYUMFJ-UHFFFAOYSA-N
XLogP2.13
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 126774113) is 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is Cn1cc(C=C(C#N)C(N)=O)c(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is UDJOCGVELYUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-19-8-10(6-9(7-16)14(17)20)13(18-19)11-4-2-3-5-12(11)15/h2-6,8H,1H3,(H2,17,20).
What are the key properties of 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 286.72 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126774113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).