4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol

C16H14N2OS — CID 136622224

IUPAC4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2cc(-c3ccc(S)cc3)n[nH]2)c1
InChIInChI=1S/C16H14N2OS/c1-10-2-7-16(19)13(8-10)15-9-14(17-18-15)11-3-5-12(20)6-4-11/h2-9,19-20H,1H3,(H,17,18)
InChIKeyBIIIYDRKELCYHZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.05
Rot. Bonds2

About 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol

4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol (PubChem CID 136622224) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol
PubChem CID136622224
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2cc(-c3ccc(S)cc3)n[nH]2)c1
InChIInChI=1S/C16H14N2OS/c1-10-2-7-16(19)13(8-10)15-9-14(17-18-15)11-3-5-12(20)6-4-11/h2-9,19-20H,1H3,(H,17,18)
InChIKeyBIIIYDRKELCYHZ-UHFFFAOYSA-N
XLogP4.05
TPSA48.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]phenol
CID 781234
2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol
CID 916137
2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-5-methylphenol
CID 2848299
2-[4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1H-pyrazol-5-yl]phenol
CID 135458161
4,5-dimethyl-2-(3-phenyl-1H-pyrazol-5-yl)phenol
CID 135465890
2-(3-phenyl-1H-pyrazol-5-yl)benzene-1,4-diol
CID 137186634
2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]aniline
CID 10682079
5-(4-methylphenyl)-3-phenyl-1H-pyrazole
CID 11506914
hydrogen peroxide;2-(2-hydroxy-5-methylphenyl)-4-methylphenol;4-methylphenol
CID 159043640
4-hydroxy-3-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 135412754
2-(3,5-dimethylphenyl)-4-methylphenol
CID 83128988
2-(4-bromophenyl)-4-methylphenol
CID 15169349

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol?
The IUPAC name of 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol (CID 136622224) is 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol is Cc1ccc(O)c(-c2cc(-c3ccc(S)cc3)n[nH]2)c1.
What is the InChIKey of 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol?
The InChIKey is BIIIYDRKELCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-2-7-16(19)13(8-10)15-9-14(17-18-15)11-3-5-12(20)6-4-11/h2-9,19-20H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol?
4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol has a molecular weight of 282.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(4-sulfanylphenyl)-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 136622224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).