N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide

C12H12N4O3 — CID 677126

IUPACN-benzyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C12H12N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)
InChIKeyPMZWPKTWPDQGSE-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.26
Rot. Bonds4

About N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide

N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 677126) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID677126
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-benzyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C12H12N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)
InChIKeyPMZWPKTWPDQGSE-UHFFFAOYSA-N
XLogP1.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide (CID 677126) is N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PMZWPKTWPDQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17).
What are the key properties of N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide?
N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 677126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).