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

C21H19N5O3 — CID 2490005

IUPAC1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H19N5O3/c1-14-7-8-16(11-15(14)2)20-19(13-25(24-20)10-4-9-22)21(27)23-17-5-3-6-18(12-17)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27)
InChIKeyPOZPZZKONKRHIV-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.24
Rot. Bonds6

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

1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2490005) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2490005
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H19N5O3/c1-14-7-8-16(11-15(14)2)20-19(13-25(24-20)10-4-9-22)21(27)23-17-5-3-6-18(12-17)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27)
InChIKeyPOZPZZKONKRHIV-UHFFFAOYSA-N
XLogP4.24
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 2474147
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
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
phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
CID 2969492
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
3-(3,4-dimethylphenyl)-N-[3-(hydroxymethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 9162880
N-(3-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9040614
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
N-benzyl-N-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]methyl]acetamide
CID 2200556

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide (CID 2490005) is 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide is Cc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is POZPZZKONKRHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-14-7-8-16(11-15(14)2)20-19(13-25(24-20)10-4-9-22)21(27)23-17-5-3-6-18(12-17)26(28)29/h3,5-8,11-13H,4,10H2,1-2H3,(H,23,27).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2490005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).