[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol

C12H13ClN2OS — CID 63814128

IUPAC[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Sc2ccccc2Cl)c1CO
InChIInChI=1S/C12H13ClN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3
InChIKeyLWXRODOTBJLEBE-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.03
Rot. Bonds3

About [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol

[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 63814128) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID63814128
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Sc2ccccc2Cl)c1CO
InChIInChI=1S/C12H13ClN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3
InChIKeyLWXRODOTBJLEBE-UHFFFAOYSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-fluorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2774743
[5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 1478787
[5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773476
[1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2775498
[3-(Difluoromethyl)-5-(4-fluorophenyl)sulfonyl-1-methylpyrazol-4-yl]methanol
CID 20699528
[5-[(4-Chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
CID 20699666
[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 69411109
{5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methanol
CID 2763921
(4-((4-chlorophenyl)thio)-3,5-dimethyl-1H-pyrazol-1-yl)methanol
CID 702612
(1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoro-methyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol
CID 1475904
[5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773831
[5-(2-Fluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
CID 55238326

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol (CID 63814128) is [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol is Cc1nn(C)c(Sc2ccccc2Cl)c1CO.
What is the InChIKey of [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is LWXRODOTBJLEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-6,16H,7H2,1-2H3.
What are the key properties of [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 268.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 63814128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).