3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole

C16H11F3N2OS — CID 119039085

IUPAC3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole
SMILESO=S(Cc1ccn(-c2ccc(F)cc2)n1)c1cc(F)ccc1F
InChIInChI=1S/C16H11F3N2OS/c17-11-1-4-14(5-2-11)21-8-7-13(20-21)10-23(22)16-9-12(18)3-6-15(16)19/h1-9H,10H2
InChIKeyDJHQQTHMZMPBQT-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole

3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole (PubChem CID 119039085) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole
PubChem CID119039085
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole
SMILESO=S(Cc1ccn(-c2ccc(F)cc2)n1)c1cc(F)ccc1F
InChIInChI=1S/C16H11F3N2OS/c17-11-1-4-14(5-2-11)21-8-7-13(20-21)10-23(22)16-9-12(18)3-6-15(16)19/h1-9H,10H2
InChIKeyDJHQQTHMZMPBQT-UHFFFAOYSA-N
XLogP3.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole (CID 119039085) is 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole is O=S(Cc1ccn(-c2ccc(F)cc2)n1)c1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole?
The InChIKey is DJHQQTHMZMPBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-11-1-4-14(5-2-11)21-8-7-13(20-21)10-23(22)16-9-12(18)3-6-15(16)19/h1-9H,10H2.
What are the key properties of 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole?
3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole has a molecular weight of 336.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfinylmethyl]-1-(4-fluorophenyl)pyrazole is sourced from PubChem (CID 119039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).