1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide

C20H17IN4O2 — CID 2489959

IUPAC1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C20H17IN4O2/c1-27-17-5-2-4-14(12-17)19-18(13-25(24-19)11-3-10-22)20(26)23-16-8-6-15(21)7-9-16/h2,4-9,12-13H,3,11H2,1H3,(H,23,26)
InChIKeyFQTKTBBJBHYDNM-UHFFFAOYSA-N
MW472.29 g/mol
LogP4.33
Rot. Bonds6

About 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide

1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2489959) has the molecular formula C20H17IN4O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2489959
Molecular FormulaC20H17IN4O2
Molecular Weight472.29 g/mol
Exact Mass472.04
IUPAC Name1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C20H17IN4O2/c1-27-17-5-2-4-14(12-17)19-18(13-25(24-19)11-3-10-22)20(26)23-16-8-6-15(21)7-9-16/h2,4-9,12-13H,3,11H2,1H3,(H,23,26)
InChIKeyFQTKTBBJBHYDNM-UHFFFAOYSA-N
XLogP4.33
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55879339
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 2474147
1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide
CID 55619315
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 6483997
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 6483972
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
CID 2969492

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide (CID 2489959) is 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide is COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is FQTKTBBJBHYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O2/c1-27-17-5-2-4-14(12-17)19-18(13-25(24-19)11-3-10-22)20(26)23-16-8-6-15(21)7-9-16/h2,4-9,12-13H,3,11H2,1H3,(H,23,26).
What are the key properties of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 472.29 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2489959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).