4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid

C7H9ClN2O4S — CID 62077212

IUPAC4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)c1[nH]nc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O4S/c1-3(2)4-6(15(8,13)14)5(7(11)12)10-9-4/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyQFGSBLUTEZBTIC-UHFFFAOYSA-N
MW252.68 g/mol
LogP1.16
Rot. Bonds3

About 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid

4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid (PubChem CID 62077212) has the molecular formula C7H9ClN2O4S and a molecular weight of 252.68 g/mol. Its IUPAC name is 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid
PubChem CID62077212
Molecular FormulaC7H9ClN2O4S
Molecular Weight252.68 g/mol
Exact Mass252.00
IUPAC Name4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)c1[nH]nc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O4S/c1-3(2)4-6(15(8,13)14)5(7(11)12)10-9-4/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyQFGSBLUTEZBTIC-UHFFFAOYSA-N
XLogP1.16
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid (CID 62077212) is 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid is CC(C)c1[nH]nc(C(=O)O)c1S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The InChIKey is QFGSBLUTEZBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O4S/c1-3(2)4-6(15(8,13)14)5(7(11)12)10-9-4/h3H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid has a molecular weight of 252.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 62077212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).