N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

C16H16N6O3 — CID 4775157

IUPACN-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)c(C)c1
InChIInChI=1S/C16H16N6O3/c1-11-3-4-14(12(2)7-11)18-16(23)15-5-6-20(19-15)10-21-9-13(8-17-21)22(24)25/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyPIILIETWRNFMMS-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.36
Rot. Bonds5

About N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 4775157) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID4775157
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)c(C)c1
InChIInChI=1S/C16H16N6O3/c1-11-3-4-14(12(2)7-11)18-16(23)15-5-6-20(19-15)10-21-9-13(8-17-21)22(24)25/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyPIILIETWRNFMMS-UHFFFAOYSA-N
XLogP2.36
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.36
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

N-(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4775215
N-(5-chloro-2-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4774967
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19271789
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 44824027
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 4775157) is N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is PIILIETWRNFMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11-3-4-14(12(2)7-11)18-16(23)15-5-6-20(19-15)10-21-9-13(8-17-21)22(24)25/h3-9H,10H2,1-2H3,(H,18,23).
What are the key properties of N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4775157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).