[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol

C13H16N2OS — CID 63813224

IUPAC[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(C)nn2C)cc1
InChIInChI=1S/C13H16N2OS/c1-9-4-6-11(7-5-9)17-13-12(8-16)10(2)14-15(13)3/h4-7,16H,8H2,1-3H3
InChIKeyHHBQVESNOABHQJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.68
Rot. Bonds3

About [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol

[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol (PubChem CID 63813224) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol
PubChem CID63813224
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(C)nn2C)cc1
InChIInChI=1S/C13H16N2OS/c1-9-4-6-11(7-5-9)17-13-12(8-16)10(2)14-15(13)3/h4-7,16H,8H2,1-3H3
InChIKeyHHBQVESNOABHQJ-UHFFFAOYSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol?
The IUPAC name of [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol (CID 63813224) is [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol.
What is the SMILES notation for [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol?
The canonical SMILES for [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol is Cc1ccc(Sc2c(CO)c(C)nn2C)cc1.
What is the InChIKey of [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol?
The InChIKey is HHBQVESNOABHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-4-6-11(7-5-9)17-13-12(8-16)10(2)14-15(13)3/h4-7,16H,8H2,1-3H3.
What are the key properties of [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol?
[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol has a molecular weight of 248.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol is sourced from PubChem (CID 63813224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).