4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H15F4N3O2S — CID 10223461

IUPAC4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15F4N3O2S/c1-2-25-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(24-25)12-5-9-14(10-6-12)28(23,26)27/h3-10H,2H2,1H3,(H2,23,26,27)
InChIKeyTXRHVHRTTYBPNN-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.04
Rot. Bonds4

About 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 10223461) has the molecular formula C18H15F4N3O2S and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID10223461
Molecular FormulaC18H15F4N3O2S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15F4N3O2S/c1-2-25-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(24-25)12-5-9-14(10-6-12)28(23,26)27/h3-10H,2H2,1H3,(H2,23,26,27)
InChIKeyTXRHVHRTTYBPNN-UHFFFAOYSA-N
XLogP4.04
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 10223461) is 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is TXRHVHRTTYBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2S/c1-2-25-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(24-25)12-5-9-14(10-6-12)28(23,26)27/h3-10H,2H2,1H3,(H2,23,26,27).
What are the key properties of 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 413.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 10223461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).