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

C14H18N2OS — CID 63813106

IUPAC[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(C)nn2C)cc1C
InChIInChI=1S/C14H18N2OS/c1-9-5-6-12(7-10(9)2)18-14-13(8-17)11(3)15-16(14)4/h5-7,17H,8H2,1-4H3
InChIKeyPBVDCVJVWXKNBF-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.99
Rot. Bonds3

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

[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 63813106) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID63813106
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1ccc(Sc2c(CO)c(C)nn2C)cc1C
InChIInChI=1S/C14H18N2OS/c1-9-5-6-12(7-10(9)2)18-14-13(8-17)11(3)15-16(14)4/h5-7,17H,8H2,1-4H3
InChIKeyPBVDCVJVWXKNBF-UHFFFAOYSA-N
XLogP2.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol (CID 63813106) is [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol is Cc1ccc(Sc2c(CO)c(C)nn2C)cc1C.
What is the InChIKey of [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is PBVDCVJVWXKNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-5-6-12(7-10(9)2)18-14-13(8-17)11(3)15-16(14)4/h5-7,17H,8H2,1-4H3.
What are the key properties of [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol?
[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 262.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 63813106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).