3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid

C12H12N2O2S — CID 107112677

IUPAC3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1cnn(C)c1
InChIInChI=1S/C12H12N2O2S/c1-8-4-3-5-10(12(15)16)11(8)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyXKGFVQBGEGTTNP-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.58
Rot. Bonds3

About 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid

3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid (PubChem CID 107112677) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
PubChem CID107112677
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1cnn(C)c1
InChIInChI=1S/C12H12N2O2S/c1-8-4-3-5-10(12(15)16)11(8)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyXKGFVQBGEGTTNP-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid?
The IUPAC name of 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid (CID 107112677) is 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid is Cc1cccc(C(=O)O)c1Sc1cnn(C)c1.
What is the InChIKey of 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid?
The InChIKey is XKGFVQBGEGTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-4-3-5-10(12(15)16)11(8)17-9-6-13-14(2)7-9/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid?
3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107112677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).