4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid

C7H9N3O4 — CID 66509573

IUPAC4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(8-9)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyJWTQEUMMXKDBON-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.07
Rot. Bonds3

About 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid

4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 66509573) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID66509573
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(8-9)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyJWTQEUMMXKDBON-UHFFFAOYSA-N
XLogP1.07
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.07
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'}

Analyze 4-nitro-1-propan-2-ylpyrazole-3-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

4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 97182074
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128
tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid (CID 66509573) is 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is JWTQEUMMXKDBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(2)9-3-5(10(13)14)6(8-9)7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid?
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).