N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide

C17H12Cl2F3N3O2S — CID 10114800

IUPACN-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2F3N3O2S/c1-28(26,27)24-11-3-5-12(6-4-11)25-15(9-16(23-25)17(20,21)22)10-2-7-13(18)14(19)8-10/h2-9,24H,1H3
InChIKeyQZIPMIRFFYGNJF-UHFFFAOYSA-N
MW450.27 g/mol
LogP5.24
Rot. Bonds4

About N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide

N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (PubChem CID 10114800) has the molecular formula C17H12Cl2F3N3O2S and a molecular weight of 450.27 g/mol. Its IUPAC name is N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
PubChem CID10114800
Molecular FormulaC17H12Cl2F3N3O2S
Molecular Weight450.27 g/mol
Exact Mass449.00
IUPAC NameN-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2F3N3O2S/c1-28(26,27)24-11-3-5-12(6-4-11)25-15(9-16(23-25)17(20,21)22)10-2-7-13(18)14(19)8-10/h2-9,24H,1H3
InChIKeyQZIPMIRFFYGNJF-UHFFFAOYSA-N
XLogP5.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (CID 10114800) is N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is QZIPMIRFFYGNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O2S/c1-28(26,27)24-11-3-5-12(6-4-11)25-15(9-16(23-25)17(20,21)22)10-2-7-13(18)14(19)8-10/h2-9,24H,1H3.
What are the key properties of N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 450.27 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).