2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C19H15ClF3N3O2S — CID 67645439

IUPAC2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2S/c1-2-11-26-18(19(21,22)23)16(12-7-9-13(20)10-8-12)17(25-26)14-5-3-4-6-15(14)29(24,27)28/h2-11H,1H3,(H2,24,27,28)
InChIKeyWPCXRIJVZQXOPD-UHFFFAOYSA-N
MW441.86 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645439) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645439
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2S/c1-2-11-26-18(19(21,22)23)16(12-7-9-13(20)10-8-12)17(25-26)14-5-3-4-6-15(14)29(24,27)28/h2-11H,1H3,(H2,24,27,28)
InChIKeyWPCXRIJVZQXOPD-UHFFFAOYSA-N
XLogP5.03
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645439) is 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is WPCXRIJVZQXOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-2-11-26-18(19(21,22)23)16(12-7-9-13(20)10-8-12)17(25-26)14-5-3-4-6-15(14)29(24,27)28/h2-11H,1H3,(H2,24,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 441.86 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).