4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol

C16H17FN2OS — CID 62402353

IUPAC4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol
SMILESCc1cc(SCc2ccc(F)c(C#CCCO)c2)n(C)n1
InChIInChI=1S/C16H17FN2OS/c1-12-9-16(19(2)18-12)21-11-13-6-7-15(17)14(10-13)5-3-4-8-20/h6-7,9-10,20H,4,8,11H2,1-2H3
InChIKeyIOEIVJWCXGFICQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.89
Rot. Bonds4

About 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol

4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol (PubChem CID 62402353) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol
PubChem CID62402353
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol
SMILESCc1cc(SCc2ccc(F)c(C#CCCO)c2)n(C)n1
InChIInChI=1S/C16H17FN2OS/c1-12-9-16(19(2)18-12)21-11-13-6-7-15(17)14(10-13)5-3-4-8-20/h6-7,9-10,20H,4,8,11H2,1-2H3
InChIKeyIOEIVJWCXGFICQ-UHFFFAOYSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 62404649
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831
2-amino-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenol
CID 62408210
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
1-(2,5-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
CID 62410882
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
1-[ethyl-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]-2-methylpropan-2-ol
CID 79379712
[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
CID 63289695
4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 62468749
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol (CID 62402353) is 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol is Cc1cc(SCc2ccc(F)c(C#CCCO)c2)n(C)n1.
What is the InChIKey of 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol?
The InChIKey is IOEIVJWCXGFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-12-9-16(19(2)18-12)21-11-13-6-7-15(17)14(10-13)5-3-4-8-20/h6-7,9-10,20H,4,8,11H2,1-2H3.
What are the key properties of 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol?
4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol has a molecular weight of 304.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 62402353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).