3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

C14H10Cl2N4O — CID 4543971

IUPAC3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=C(C#N)C(N)=O
InChIInChI=1S/C14H10Cl2N4O/c1-8-12(6-9(7-17)14(18)21)13(16)20(19-8)11-4-2-10(15)3-5-11/h2-6H,1H3,(H2,18,21)
InChIKeyILDGQQZQVBDKDR-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.88
Rot. Bonds3

About 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 4543971) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID4543971
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=C(C#N)C(N)=O
InChIInChI=1S/C14H10Cl2N4O/c1-8-12(6-9(7-17)14(18)21)13(16)20(19-8)11-4-2-10(15)3-5-11/h2-6H,1H3,(H2,18,21)
InChIKeyILDGQQZQVBDKDR-UHFFFAOYSA-N
XLogP2.88
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.88
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-[5-chloro-1-(4-chlorophenyl)-3-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

Related Compounds

(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 75534500
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9446836
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
CID 43259460
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 4543971) is 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=C(C#N)C(N)=O.
What is the InChIKey of 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is ILDGQQZQVBDKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-8-12(6-9(7-17)14(18)21)13(16)20(19-8)11-4-2-10(15)3-5-11/h2-6H,1H3,(H2,18,21).
What are the key properties of 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 321.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 4543971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).