3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid

C12H12N2O2S — CID 82866066

IUPAC3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
SMILESCn1ccc(CSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-14-6-5-10(13-14)8-17-11-4-2-3-9(7-11)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDLMPUDPHRILMAJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.41
Rot. Bonds4

About 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid

3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 82866066) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID82866066
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
SMILESCn1ccc(CSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-14-6-5-10(13-14)8-17-11-4-2-3-9(7-11)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDLMPUDPHRILMAJ-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
CID 103053968
2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82871918
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
CID 106929059
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819
3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 18007747

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid (CID 82866066) is 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid is Cn1ccc(CSc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is DLMPUDPHRILMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-6-5-10(13-14)8-17-11-4-2-3-9(7-11)12(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid?
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 82866066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).