N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide

C14H13N5O3 — CID 19281743

IUPACN-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H13N5O3/c1-8-13(9(2)18(3)17-8)14(20)16-12-5-4-11(19(21)22)6-10(12)7-15/h4-6H,1-3H3,(H,16,20)
InChIKeyQTSKDJUHQSBEDA-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.07
Rot. Bonds3

About N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 19281743) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID19281743
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H13N5O3/c1-8-13(9(2)18(3)17-8)14(20)16-12-5-4-11(19(21)22)6-10(12)7-15/h4-6H,1-3H3,(H,16,20)
InChIKeyQTSKDJUHQSBEDA-UHFFFAOYSA-N
XLogP2.07
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.07
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

N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
N-(4-cyano-2-methoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 104849120
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
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 19281743) is N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is QTSKDJUHQSBEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-8-13(9(2)18(3)17-8)14(20)16-12-5-4-11(19(21)22)6-10(12)7-15/h4-6H,1-3H3,(H,16,20).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 19281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).