(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide

C22H19ClN4O2 — CID 2091040

IUPAC(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O2/c1-29-20-6-3-2-5-19(20)25-21(28)12-9-17-15-27(14-4-13-24)26-22(17)16-7-10-18(23)11-8-16/h2-3,5-12,15H,4,14H2,1H3,(H,25,28)/b12-9+
InChIKeyJEMICCVZOHPRTR-FMIVXFBMSA-N
MW406.87 g/mol
LogP4.78
Rot. Bonds7

About (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide

(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 2091040) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID2091040
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O2/c1-29-20-6-3-2-5-19(20)25-21(28)12-9-17-15-27(14-4-13-24)26-22(17)16-7-10-18(23)11-8-16/h2-3,5-12,15H,4,14H2,1H3,(H,25,28)/b12-9+
InChIKeyJEMICCVZOHPRTR-FMIVXFBMSA-N
XLogP4.78
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
1-benzyl-5-chloro-N-(2-methoxy-5-methylphenyl)-3-methylpyrazole-4-carboxamide
CID 2090618
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 2419654
1-[3-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46912850
1-[4-[5-(4-Chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 70692165
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2473238
N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529504
N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2534960
3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2092898
1-(2-cyanoethyl)-3-(4-fluorophenyl)-N-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529471
(Z)-N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 70694591
US10781181, Example 38
CID 121364586

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide (CID 2091040) is (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JEMICCVZOHPRTR-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-29-20-6-3-2-5-19(20)25-21(28)12-9-17-15-27(14-4-13-24)26-22(17)16-7-10-18(23)11-8-16/h2-3,5-12,15H,4,14H2,1H3,(H,25,28)/b12-9+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 406.87 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2091040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).