5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide

C13H14N4O3 — CID 3061961

IUPAC5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2n[nH]c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O3/c1-8-3-5-10(6-4-8)7-14-13(18)11-12(17(19)20)9(2)15-16-11/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16)
InChIKeySJYLXSDQUIDCAC-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.86
Rot. Bonds4

About 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide

5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 3061961) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID3061961
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2n[nH]c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O3/c1-8-3-5-10(6-4-8)7-14-13(18)11-12(17(19)20)9(2)15-16-11/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16)
InChIKeySJYLXSDQUIDCAC-UHFFFAOYSA-N
XLogP1.86
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide (CID 3061961) is 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide is Cc1ccc(CNC(=O)c2n[nH]c(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is SJYLXSDQUIDCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-3-5-10(6-4-8)7-14-13(18)11-12(17(19)20)9(2)15-16-11/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide?
5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3061961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).