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

C7H9N3O4 — CID 146680478

IUPAC5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4(2)9-6(10(13)14)5(3-8-9)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyKRWLPVIYSUPIKL-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.07
Rot. Bonds3

About 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid

5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 146680478) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID146680478
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4(2)9-6(10(13)14)5(3-8-9)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyKRWLPVIYSUPIKL-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'}

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Related Compounds

5-(dimethylcarbamoyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117219065
1-(5-amino-1-propan-2-ylpyrazol-4-yl)ethanone
CID 119054332
5-(ethylaminomethyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117218029
5-methyl-1-(3-methylsulfanylbutan-2-yl)pyrazole-4-carboxylic acid;hydrochloride
CID 175604971
5-amino-N,N-dimethyl-1-propan-2-ylpyrazole-4-carboxamide
CID 117213760
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988
1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid
CID 130986188
5-methyl-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 175566202
4-N,5-N-dimethyl-1-propan-2-ylpyrazole-4,5-dicarboxamide
CID 154882458
5-[(4-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217993
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid (CID 146680478) is 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid is CC(C)n1ncc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is KRWLPVIYSUPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(2)9-6(10(13)14)5(3-8-9)7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid?
5-nitro-1-propan-2-ylpyrazole-4-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 5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 146680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).