(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

C22H18Cl2N4O2 — CID 24542415

IUPAC(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c1-14-7-20(21(30-2)9-19(14)24)27-22(29)17(10-25)8-15-11-26-28(12-15)13-16-5-3-4-6-18(16)23/h3-9,11-12H,13H2,1-2H3,(H,27,29)/b17-8+
InChIKeyORNVJOQMAFFRIJ-CAOOACKPSA-N
MW441.32 g/mol
LogP5.10
Rot. Bonds6

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 24542415) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID24542415
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c1-14-7-20(21(30-2)9-19(14)24)27-22(29)17(10-25)8-15-11-26-28(12-15)13-16-5-3-4-6-18(16)23/h3-9,11-12H,13H2,1-2H3,(H,27,29)/b17-8+
InChIKeyORNVJOQMAFFRIJ-CAOOACKPSA-N
XLogP5.10
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-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

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542355
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 24542427
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 132968542
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 126798223
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-quinoxalin-2-ylprop-2-enamide
CID 9353213
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 24542415) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is ORNVJOQMAFFRIJ-CAOOACKPSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-14-7-20(21(30-2)9-19(14)24)27-22(29)17(10-25)8-15-11-26-28(12-15)13-16-5-3-4-6-18(16)23/h3-9,11-12H,13H2,1-2H3,(H,27,29)/b17-8+.
What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 441.32 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 24542415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).