methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate

C13H14N2O2S — CID 82975981

IUPACmethyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1cnn(C)c1
InChIInChI=1S/C13H14N2O2S/c1-15-8-11(7-14-15)18-9-10-5-3-4-6-12(10)13(16)17-2/h3-8H,9H2,1-2H3
InChIKeyWWOPZLZTPFNZEN-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate

methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate (PubChem CID 82975981) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
PubChem CID82975981
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1cnn(C)c1
InChIInChI=1S/C13H14N2O2S/c1-15-8-11(7-14-15)18-9-10-5-3-4-6-12(10)13(16)17-2/h3-8H,9H2,1-2H3
InChIKeyWWOPZLZTPFNZEN-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 113457466
methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate
CID 124881721
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
N-ethyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridin-2-amine
CID 62468038
methyl 2-[(3-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 82975983
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 107908925
2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
CID 61384653
methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate
CID 115289802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate (CID 82975981) is methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1cnn(C)c1.
What is the InChIKey of methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate?
The InChIKey is WWOPZLZTPFNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15-8-11(7-14-15)18-9-10-5-3-4-6-12(10)13(16)17-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate?
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate has a molecular weight of 262.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 82975981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).