4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one

C27H26F3N3O3S — CID 174437411

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C10H12O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-2-10(11)8-9-6-4-3-5-7-9/h2-10H,1H3,(H2,21,24,25);3-7H,2,8H2,1H3
InChIKeyVPBKFURLSXQPHN-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.72
Rot. Bonds6

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one (PubChem CID 174437411) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
PubChem CID174437411
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C10H12O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-2-10(11)8-9-6-4-3-5-7-9/h2-10H,1H3,(H2,21,24,25);3-7H,2,8H2,1H3
InChIKeyVPBKFURLSXQPHN-UHFFFAOYSA-N
XLogP5.72
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one (CID 174437411) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one is CCC(=O)Cc1ccccc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one?
The InChIKey is VPBKFURLSXQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.C10H12O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1-2-10(11)8-9-6-4-3-5-7-9/h2-10H,1H3,(H2,21,24,25);3-7H,2,8H2,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one has a molecular weight of 529.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one is sourced from PubChem (CID 174437411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).