[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol

C18H18N2OS — CID 2763766

IUPAC[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C18H18N2OS/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
InChIKeyBALJAALTXMAPOH-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.04
Rot. Bonds4

About [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol

[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol (PubChem CID 2763766) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol
PubChem CID2763766
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C18H18N2OS/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
InChIKeyBALJAALTXMAPOH-UHFFFAOYSA-N
XLogP4.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol?
The IUPAC name of [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol (CID 2763766) is [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol?
The canonical SMILES for [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol is Cc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol?
The InChIKey is BALJAALTXMAPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3.
What are the key properties of [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol?
[1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol has a molecular weight of 310.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylphenyl)sulfanyl-3-phenylpyrazol-4-yl]methanol is sourced from PubChem (CID 2763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).