3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol

C16H14N2OS — CID 104590475

IUPAC3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2ccn(-c3ccccc3)n2)c1
InChIInChI=1S/C16H14N2OS/c19-15-7-4-8-16(11-15)20-12-13-9-10-18(17-13)14-5-2-1-3-6-14/h1-11,19H,12H2
InChIKeyUCFJYMFJACGSHO-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.87
Rot. Bonds4

About 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol

3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol (PubChem CID 104590475) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol
PubChem CID104590475
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol
SMILESOc1cccc(SCc2ccn(-c3ccccc3)n2)c1
InChIInChI=1S/C16H14N2OS/c19-15-7-4-8-16(11-15)20-12-13-9-10-18(17-13)14-5-2-1-3-6-14/h1-11,19H,12H2
InChIKeyUCFJYMFJACGSHO-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-phenylpyrazol-3-yl)methylsulfanyl]pyridin-2-amine
CID 62886029
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
4-methyl-3-[(1-phenylpyrazol-3-yl)methylsulfanyl]aniline
CID 79130430
3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]phenol
CID 104590242
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
3-(phenylmethoxymethylsulfanyl)phenol
CID 102940288
3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
CID 83089922
3-[(5-aminopyrazin-2-yl)methylsulfanyl]phenol
CID 103060385
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]phenol
CID 104591146
1-phenyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 63811432
2-(1-phenylpyrazol-3-yl)ethanamine
CID 47003016

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol?
The IUPAC name of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol (CID 104590475) is 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol.
What is the SMILES notation for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol?
The canonical SMILES for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol is Oc1cccc(SCc2ccn(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol?
The InChIKey is UCFJYMFJACGSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-15-7-4-8-16(11-15)20-12-13-9-10-18(17-13)14-5-2-1-3-6-14/h1-11,19H,12H2.
What are the key properties of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol?
3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol has a molecular weight of 282.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]phenol is sourced from PubChem (CID 104590475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).