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

C12H13ClN2OS — CID 702612

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol
SMILESCc1nn(CO)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c1-8-12(9(2)15(7-16)14-8)17-11-5-3-10(13)4-6-11/h3-6,16H,7H2,1-2H3
InChIKeyZZHMDJCAWMXILK-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.25
Rot. Bonds3

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

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol (PubChem CID 702612) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol
PubChem CID702612
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol
SMILESCc1nn(CO)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c1-8-12(9(2)15(7-16)14-8)17-11-5-3-10(13)4-6-11/h3-6,16H,7H2,1-2H3
InChIKeyZZHMDJCAWMXILK-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol (CID 702612) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol is Cc1nn(CO)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol?
The InChIKey is ZZHMDJCAWMXILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-12(9(2)15(7-16)14-8)17-11-5-3-10(13)4-6-11/h3-6,16H,7H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol has a molecular weight of 268.77 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanol is sourced from PubChem (CID 702612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).