(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone

C18H12F4N2OS — CID 67089283

IUPAC(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone
SMILESCn1nc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H12F4N2OS/c1-24-15(18(20,21)22)10-16(23-24)26-14-8-4-12(5-9-14)17(25)11-2-6-13(19)7-3-11/h2-10H,1H3
InChIKeyJQUYILCIJNGMAB-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.96
Rot. Bonds4

About (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone

(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone (PubChem CID 67089283) has the molecular formula C18H12F4N2OS and a molecular weight of 380.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone
PubChem CID67089283
Molecular FormulaC18H12F4N2OS
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone
SMILESCn1nc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H12F4N2OS/c1-24-15(18(20,21)22)10-16(23-24)26-14-8-4-12(5-9-14)17(25)11-2-6-13(19)7-3-11/h2-10H,1H3
InChIKeyJQUYILCIJNGMAB-UHFFFAOYSA-N
XLogP4.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone (CID 67089283) is (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone is Cn1nc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone?
The InChIKey is JQUYILCIJNGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2OS/c1-24-15(18(20,21)22)10-16(23-24)26-14-8-4-12(5-9-14)17(25)11-2-6-13(19)7-3-11/h2-10H,1H3.
What are the key properties of (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone?
(4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone has a molecular weight of 380.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 67089283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).