1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid

C9H9N5O4 — CID 116630192

IUPAC1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O4/c1-12-7(6(2-11-12)9(15)16)3-13-4-8(10-5-13)14(17)18/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyIUQAHJZGHLUMJS-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.27
Rot. Bonds4

About 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 116630192) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID116630192
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O4/c1-12-7(6(2-11-12)9(15)16)3-13-4-8(10-5-13)14(17)18/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyIUQAHJZGHLUMJS-UHFFFAOYSA-N
XLogP0.27
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
1-hexyl-4-nitroimidazole
CID 26793694
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
[1-methyl-6-[(4-nitroimidazol-1-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 63221765
3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28889459
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
CID 56784450
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
1-(2-ethylsulfonylethyl)-4-nitroimidazole
CID 10082708

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid (CID 116630192) is 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is IUQAHJZGHLUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c1-12-7(6(2-11-12)9(15)16)3-13-4-8(10-5-13)14(17)18/h2,4-5H,3H2,1H3,(H,15,16).
What are the key properties of 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).