[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol

C13H15ClN2OS — CID 2763783

IUPAC[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol
SMILESCc1ccc(SCc2nn(C)c(Cl)c2CO)cc1
InChIInChI=1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3
InChIKeyANDIMBCGWNMSOD-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.17
Rot. Bonds4

About [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol

[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol (PubChem CID 2763783) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol
PubChem CID2763783
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol
SMILESCc1ccc(SCc2nn(C)c(Cl)c2CO)cc1
InChIInChI=1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3
InChIKeyANDIMBCGWNMSOD-UHFFFAOYSA-N
XLogP3.17
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol?
The IUPAC name of [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol (CID 2763783) is [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol.
What is the SMILES notation for [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol?
The canonical SMILES for [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol is Cc1ccc(SCc2nn(C)c(Cl)c2CO)cc1.
What is the InChIKey of [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol?
The InChIKey is ANDIMBCGWNMSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3.
What are the key properties of [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol?
[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol has a molecular weight of 282.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol is sourced from PubChem (CID 2763783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).