N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C12H9N5O3 — CID 700052

IUPACN-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C#N
InChIInChI=1S/C12H9N5O3/c1-16-11(10(7-14-16)17(19)20)12(18)15-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,18)
InChIKeyNZZGWGZZMPOXPY-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.45
Rot. Bonds3

About N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 700052) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID700052
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC NameN-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C#N
InChIInChI=1S/C12H9N5O3/c1-16-11(10(7-14-16)17(19)20)12(18)15-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,18)
InChIKeyNZZGWGZZMPOXPY-UHFFFAOYSA-N
XLogP1.45
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.45
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-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-1,2,3,4-tetrahydroquinoline
CID 544950
N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-(3-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 739812
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
2-{[(1-Methyl-4-nitro-1h-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 558222
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
N-(2-Chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 739815
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 700052) is N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is NZZGWGZZMPOXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-11(10(7-14-16)17(19)20)12(18)15-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,18).
What are the key properties of N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 700052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).