methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate

C13H10N2O2S — CID 144877699

IUPACmethyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(C#CS)c1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)11-3-4-12(10(9-11)5-8-18)15-7-2-6-14-15/h2-4,6-7,9,18H,1H3
InChIKeyVFMZALKXASLKTH-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.90
Rot. Bonds2

About methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate

methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate (PubChem CID 144877699) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
PubChem CID144877699
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(C#CS)c1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)11-3-4-12(10(9-11)5-8-18)15-7-2-6-14-15/h2-4,6-7,9,18H,1H3
InChIKeyVFMZALKXASLKTH-UHFFFAOYSA-N
XLogP1.90
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
CID 168638171
methyl 4-[(2-pyrazol-1-ylbenzoyl)amino]benzoate
CID 86991803
methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 51592709
1-(3-amino-4-pyrazol-1-ylphenyl)ethanone
CID 124702914
3-amino-N-methyl-4-pyrazol-1-ylbenzamide
CID 82999431
methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547714
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
(4-ethylpiperazin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46961673
methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate
CID 146639117

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate?
The IUPAC name of methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate (CID 144877699) is methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate.
What is the SMILES notation for methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate?
The canonical SMILES for methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate is COC(=O)c1ccc(-n2cccn2)c(C#CS)c1.
What is the InChIKey of methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate?
The InChIKey is VFMZALKXASLKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)11-3-4-12(10(9-11)5-8-18)15-7-2-6-14-15/h2-4,6-7,9,18H,1H3.
What are the key properties of methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate?
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate has a molecular weight of 258.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate is sourced from PubChem (CID 144877699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).