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

C20H17N5O4 — CID 2490068

IUPAC1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O4/c1-29-17-8-6-15(7-9-17)22-20(26)18-13-24(11-3-10-21)23-19(18)14-4-2-5-16(12-14)25(27)28/h2,4-9,12-13H,3,11H2,1H3,(H,22,26)
InChIKeyVDAYIAPNOLILBR-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.63
Rot. Bonds7

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

1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2490068) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2490068
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O4/c1-29-17-8-6-15(7-9-17)22-20(26)18-13-24(11-3-10-21)23-19(18)14-4-2-5-16(12-14)25(27)28/h2,4-9,12-13H,3,11H2,1H3,(H,22,26)
InChIKeyVDAYIAPNOLILBR-UHFFFAOYSA-N
XLogP3.63
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-(4-methoxy-2-methylphenyl)benzamide
CID 3271028
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-3-methoxybenzamide
CID 25206166
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 1235420
4-nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 1284989
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 2091029
2-cyano-3-[3-(4-methoxy-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2218141

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide (CID 2490068) is 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is VDAYIAPNOLILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-29-17-8-6-15(7-9-17)22-20(26)18-13-24(11-3-10-21)23-19(18)14-4-2-5-16(12-14)25(27)28/h2,4-9,12-13H,3,11H2,1H3,(H,22,26).
What are the key properties of 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2490068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).