N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C13H13N5O4 — CID 3122367

IUPACN-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C13H13N5O4/c1-8(19)15-9-3-5-10(6-4-9)16-13(20)12-11(18(21)22)7-14-17(12)2/h3-7H,1-2H3,(H,15,19)(H,16,20)
InChIKeyJHJTVSUUSXVKHM-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.54
Rot. Bonds4

About N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 3122367) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID3122367
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C13H13N5O4/c1-8(19)15-9-3-5-10(6-4-9)16-13(20)12-11(18(21)22)7-14-17(12)2/h3-7H,1-2H3,(H,15,19)(H,16,20)
InChIKeyJHJTVSUUSXVKHM-UHFFFAOYSA-N
XLogP1.54
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 3122367) is N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is CC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is JHJTVSUUSXVKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8(19)15-9-3-5-10(6-4-9)16-13(20)12-11(18(21)22)7-14-17(12)2/h3-7H,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 3122367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).