4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid

C9H14N2O4S — CID 117216809

IUPAC4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1ncc(CS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6(2)11-8(9(12)13)7(4-10-11)5-16(3,14)15/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyZHHAGNFICLLTTC-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.71
Rot. Bonds4

About 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid

4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 117216809) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID117216809
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1ncc(CS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6(2)11-8(9(12)13)7(4-10-11)5-16(3,14)15/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyZHHAGNFICLLTTC-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117216857
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
5-(dimethylcarbamoyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117219065
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219177
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(5-amino-1-propan-2-ylpyrazol-4-yl)ethanone
CID 119054332
4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
CID 28842011
2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114668152
4-(aminomethyl)-1-propan-2-ylpyrazol-5-amine
CID 115069507
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
4-N,5-N-dimethyl-1-propan-2-ylpyrazole-4,5-dicarboxamide
CID 154882458

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 117216809) is 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1ncc(CS(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is ZHHAGNFICLLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(2)11-8(9(12)13)7(4-10-11)5-16(3,14)15/h4,6H,5H2,1-3H3,(H,12,13).
What are the key properties of 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117216809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).