(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide

C22H18ClFN4O3 — CID 2092895

IUPAC(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29)/b14-10-
InChIKeyDATUERXJNUTOBB-UVTDQMKNSA-N
MW440.86 g/mol
LogP4.54
Rot. Bonds6

About (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2092895) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2092895
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29)/b14-10-
InChIKeyDATUERXJNUTOBB-UVTDQMKNSA-N
XLogP4.54
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
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 (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-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

5-chloro-N-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 679804
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2092894
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 2093138
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 2128351
5-chloro-N-(3-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2243676
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 2419654
5-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 16246576
5-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N,3-dimethylpyrazole-4-carboxamide
CID 24982536
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2092898
N-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2119550
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3344408
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(3,4-dimethoxyphenyl)benzamide
CID 68655641

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2092895) is (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC.
What is the InChIKey of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DATUERXJNUTOBB-UVTDQMKNSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-13-18(21(23)28(27-13)17-7-4-15(24)5-8-17)10-14(12-25)22(29)26-16-6-9-19(30-2)20(11-16)31-3/h4-11H,1-3H3,(H,26,29)/b14-10-.
What are the key properties of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 440.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).