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

C19H14IN5O3 — CID 2534939

IUPAC1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14IN5O3/c20-14-4-6-15(7-5-14)22-19(26)17-12-24(11-1-10-21)23-18(17)13-2-8-16(9-3-13)25(27)28/h2-9,12H,1,11H2,(H,22,26)
InChIKeyTVNCDDGQZUFBFG-UHFFFAOYSA-N
MW487.26 g/mol
LogP4.23
Rot. Bonds6

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

1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2534939) has the molecular formula C19H14IN5O3 and a molecular weight of 487.26 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2534939
Molecular FormulaC19H14IN5O3
Molecular Weight487.26 g/mol
Exact Mass487.01
IUPAC Name1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14IN5O3/c20-14-4-6-15(7-5-14)22-19(26)17-12-24(11-1-10-21)23-18(17)13-2-8-16(9-3-13)25(27)28/h2-9,12H,1,11H2,(H,22,26)
InChIKeyTVNCDDGQZUFBFG-UHFFFAOYSA-N
XLogP4.23
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 2490005
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 155968929
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 2474147
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 2534939) is 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is TVNCDDGQZUFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN5O3/c20-14-4-6-15(7-5-14)22-19(26)17-12-24(11-1-10-21)23-18(17)13-2-8-16(9-3-13)25(27)28/h2-9,12H,1,11H2,(H,22,26).
What are the key properties of 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 487.26 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2534939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).