3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid

C7H6N4O7 — CID 171665738

IUPAC3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H6N4O7/c1-3(12)2-9-5(7(13)14)4(10(15)16)6(8-9)11(17)18/h2H2,1H3,(H,13,14)
InChIKeySNMITBZSWUIIMQ-UHFFFAOYSA-N
MW258.15 g/mol
LogP-0.01
Rot. Bonds5

About 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid

3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid (PubChem CID 171665738) has the molecular formula C7H6N4O7 and a molecular weight of 258.15 g/mol. Its IUPAC name is 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
PubChem CID171665738
Molecular FormulaC7H6N4O7
Molecular Weight258.15 g/mol
Exact Mass258.02
IUPAC Name3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C7H6N4O7/c1-3(12)2-9-5(7(13)14)4(10(15)16)6(8-9)11(17)18/h2H2,1H3,(H,13,14)
InChIKeySNMITBZSWUIIMQ-UHFFFAOYSA-N
XLogP-0.01
TPSA158.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
CID 178075036
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
CID 135417372
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
CID 10017035
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
CID 19529994
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
CID 25270634
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19529942

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid (CID 171665738) is 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid is CC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
The InChIKey is SNMITBZSWUIIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O7/c1-3(12)2-9-5(7(13)14)4(10(15)16)6(8-9)11(17)18/h2H2,1H3,(H,13,14).
What are the key properties of 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid?
3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid has a molecular weight of 258.15 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 171665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).