3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol

C15H20N2O2S — CID 107772346

IUPAC3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol
SMILESCc1nn(-c2ccccc2)c(SC(C)C(C)O)c1CO
InChIInChI=1S/C15H20N2O2S/c1-10-14(9-18)15(20-12(3)11(2)19)17(16-10)13-7-5-4-6-8-13/h4-8,11-12,18-19H,9H2,1-3H3
InChIKeyZQNKBENSCHSYGE-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol

3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol (PubChem CID 107772346) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol
PubChem CID107772346
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol
SMILESCc1nn(-c2ccccc2)c(SC(C)C(C)O)c1CO
InChIInChI=1S/C15H20N2O2S/c1-10-14(9-18)15(20-12(3)11(2)19)17(16-10)13-7-5-4-6-8-13/h4-8,11-12,18-19H,9H2,1-3H3
InChIKeyZQNKBENSCHSYGE-UHFFFAOYSA-N
XLogP2.53
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)methanol
CID 63814567
(3-methyl-1-phenyl-5-propylsulfanylpyrazol-4-yl)methanol
CID 15252513
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
CID 63834938
[3-methyl-5-[methyl(3-methylbutan-2-yl)amino]-1-phenylpyrazol-4-yl]methanol
CID 43570330
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
CID 63818020
1-(5-tert-butylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)propan-2-amine
CID 63835282
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
2-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethanol
CID 117123475
2-cyclopropyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 115592625

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol (CID 107772346) is 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol is Cc1nn(-c2ccccc2)c(SC(C)C(C)O)c1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol?
The InChIKey is ZQNKBENSCHSYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-14(9-18)15(20-12(3)11(2)19)17(16-10)13-7-5-4-6-8-13/h4-8,11-12,18-19H,9H2,1-3H3.
What are the key properties of 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol?
3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol has a molecular weight of 292.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).