1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid

C10H15N3O6S — CID 107345702

IUPAC1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H15N3O6S/c1-10(2,3)20(18,19)5-4-12-6-7(13(16)17)8(11-12)9(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyRHBMQAPWHKFHQK-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.70
Rot. Bonds5

About 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid

1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345702) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345702
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H15N3O6S/c1-10(2,3)20(18,19)5-4-12-6-7(13(16)17)8(11-12)9(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyRHBMQAPWHKFHQK-UHFFFAOYSA-N
XLogP0.70
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.70
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

4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
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
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345566
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
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
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid (CID 107345702) is 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid is CC(C)(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is RHBMQAPWHKFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-10(2,3)20(18,19)5-4-12-6-7(13(16)17)8(11-12)9(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid?
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).