1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide

C12H12N4O4 — CID 64782301

IUPAC1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2CO)n1
InChIInChI=1S/C12H12N4O4/c1-13-12(18)10-4-5-15(14-10)11-3-2-9(16(19)20)6-8(11)7-17/h2-6,17H,7H2,1H3,(H,13,18)
InChIKeyYJNGDWKFIFANKS-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.63
Rot. Bonds4

About 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide

1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 64782301) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
PubChem CID64782301
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2CO)n1
InChIInChI=1S/C12H12N4O4/c1-13-12(18)10-4-5-15(14-10)11-3-2-9(16(19)20)6-8(11)7-17/h2-6,17H,7H2,1H3,(H,13,18)
InChIKeyYJNGDWKFIFANKS-UHFFFAOYSA-N
XLogP0.63
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.63
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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Related Compounds

1-[2-(aminomethyl)-4-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64781708
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-(2-amino-4-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 64782075
5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
CID 64780177
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 64780985
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide (CID 64782301) is 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2CO)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is YJNGDWKFIFANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-13-12(18)10-4-5-15(14-10)11-3-2-9(16(19)20)6-8(11)7-17/h2-6,17H,7H2,1H3,(H,13,18).
What are the key properties of 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide?
1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64782301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).