N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C12H12N4O4 — CID 839993

IUPACN-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C12H12N4O4/c1-15-11(9(7-13-15)16(18)19)12(17)14-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyGDLCNZYMRVYTCT-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.59
Rot. Bonds4

About N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 839993) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID839993
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C12H12N4O4/c1-15-11(9(7-13-15)16(18)19)12(17)14-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyGDLCNZYMRVYTCT-UHFFFAOYSA-N
XLogP1.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 839993) is N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is COc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is GDLCNZYMRVYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-11(9(7-13-15)16(18)19)12(17)14-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 839993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).