(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

C13H13F3N2OS — CID 63895685

IUPAC(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1cc(C(O)c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H13F3N2OS/c1-2-18-8-10(7-17-18)12(19)9-3-5-11(6-4-9)20-13(14,15)16/h3-8,12,19H,2H2,1H3
InChIKeyNDUYCEUYYUPGDT-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.60
Rot. Bonds4

About (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 63895685) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID63895685
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1cc(C(O)c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H13F3N2OS/c1-2-18-8-10(7-17-18)12(19)9-3-5-11(6-4-9)20-13(14,15)16/h3-8,12,19H,2H2,1H3
InChIKeyNDUYCEUYYUPGDT-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 63895685) is (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is CCn1cc(C(O)c2ccc(SC(F)(F)F)cc2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is NDUYCEUYYUPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-2-18-8-10(7-17-18)12(19)9-3-5-11(6-4-9)20-13(14,15)16/h3-8,12,19H,2H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 302.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 63895685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).