4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid

C9H13N3O6S — CID 107345617

IUPAC4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C9H13N3O6S/c1-6(2)19(17,18)4-3-11-5-7(12(15)16)8(10-11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyWDHNCWPUFUKEQY-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.31
Rot. Bonds6

About 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid

4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid (PubChem CID 107345617) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
PubChem CID107345617
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C9H13N3O6S/c1-6(2)19(17,18)4-3-11-5-7(12(15)16)8(10-11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyWDHNCWPUFUKEQY-UHFFFAOYSA-N
XLogP0.31
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.31
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-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
CID 155673601
1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid (CID 107345617) is 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid is CC(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid?
The InChIKey is WDHNCWPUFUKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-6(2)19(17,18)4-3-11-5-7(12(15)16)8(10-11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).