N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C12H8N6O5 — CID 19478539

IUPACN-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H8N6O5/c1-16-11(10(6-14-16)18(22)23)12(19)15-9-3-2-8(17(20)21)4-7(9)5-13/h2-4,6H,1H3,(H,15,19)
InChIKeyIYKFVKJWFQJQPC-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.36
Rot. Bonds4

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

N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478539) has the molecular formula C12H8N6O5 and a molecular weight of 316.23 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478539
Molecular FormulaC12H8N6O5
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC NameN-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H8N6O5/c1-16-11(10(6-14-16)18(22)23)12(19)15-9-3-2-8(17(20)21)4-7(9)5-13/h2-4,6H,1H3,(H,15,19)
InChIKeyIYKFVKJWFQJQPC-UHFFFAOYSA-N
XLogP1.36
TPSA156.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281743
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478539) is N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IYKFVKJWFQJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O5/c1-16-11(10(6-14-16)18(22)23)12(19)15-9-3-2-8(17(20)21)4-7(9)5-13/h2-4,6H,1H3,(H,15,19).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 316.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).