1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid

C9H14N2O4S — CID 117215953

IUPAC1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H14N2O4S/c1-6(2)16(14,15)5-7-4-8(9(12)13)11(3)10-7/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyBJNMZHHGRHMALJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.44
Rot. Bonds4

About 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid

1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid (PubChem CID 117215953) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
PubChem CID117215953
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H14N2O4S/c1-6(2)16(14,15)5-7-4-8(9(12)13)11(3)10-7/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyBJNMZHHGRHMALJ-UHFFFAOYSA-N
XLogP0.44
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid (CID 117215953) is 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid is CC(C)S(=O)(=O)Cc1cc(C(=O)O)n(C)n1.
What is the InChIKey of 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is BJNMZHHGRHMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(2)16(14,15)5-7-4-8(9(12)13)11(3)10-7/h4,6H,5H2,1-3H3,(H,12,13).
What are the key properties of 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid?
1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117215953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).