N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide

C12H12N4O3 — CID 747520

IUPACN-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1
InChIInChI=1S/C12H12N4O3/c1-15-11(10(8-14-15)16(18)19)12(17)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)
InChIKeyDOOVCFBYVURMRD-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.26
Rot. Bonds4

About N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide

N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 747520) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID747520
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1
InChIInChI=1S/C12H12N4O3/c1-15-11(10(8-14-15)16(18)19)12(17)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)
InChIKeyDOOVCFBYVURMRD-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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Related Compounds

1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide
CID 19576480
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
CID 1224594
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide (CID 747520) is N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is DOOVCFBYVURMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15-11(10(8-14-15)16(18)19)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-5-carboxamide?
N-benzyl-1-methyl-4-nitropyrazole-5-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-5-carboxamide is sourced from PubChem (CID 747520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).