2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol

C13H16N2OS — CID 113244502

IUPAC2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
SMILESCC(CO)SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2OS/c1-11(9-16)17-10-12-7-14-15(8-12)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyXHOADMWOZVSESR-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.49
Rot. Bonds5

About 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol

2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol (PubChem CID 113244502) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
PubChem CID113244502
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
SMILESCC(CO)SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2OS/c1-11(9-16)17-10-12-7-14-15(8-12)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyXHOADMWOZVSESR-UHFFFAOYSA-N
XLogP2.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
CID 66136010
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 43332175
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
1-phenyl-4-propylpyrazole
CID 12902534
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
4-methyl-1-[(1-phenylpyrazol-4-yl)methylamino]pentan-2-ol
CID 103631647
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
CID 79129305
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-amine
CID 66217830
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol?
The IUPAC name of 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol (CID 113244502) is 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol is CC(CO)SCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol?
The InChIKey is XHOADMWOZVSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-11(9-16)17-10-12-7-14-15(8-12)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3.
What are the key properties of 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol?
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol has a molecular weight of 248.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 113244502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).