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

C22H19ClN4O2 — CID 3504376

IUPAC3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C=Cc1cn(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)
InChIKeyJEMICCVZOHPRTR-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.78
Rot. Bonds7

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

3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3504376) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID3504376
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C=Cc1cn(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)
InChIKeyJEMICCVZOHPRTR-UHFFFAOYSA-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

1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 7712827
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide (CID 3504376) is 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)C=Cc1cn(CCC#N)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JEMICCVZOHPRTR-UHFFFAOYSA-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).
What are the key properties of 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide?
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 3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3504376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).