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

C19H18F3N3O3S — CID 10180744

IUPACN-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-3-28-16-10-4-13(5-11-16)17-12-18(19(20,21)22)23-25(17)15-8-6-14(7-9-15)24-29(2,26)27/h4-12,24H,3H2,1-2H3
InChIKeyLAVNTVDLUZQXDO-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.33
Rot. Bonds6

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

N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (PubChem CID 10180744) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
PubChem CID10180744
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC NameN-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-3-28-16-10-4-13(5-11-16)17-12-18(19(20,21)22)23-25(17)15-8-6-14(7-9-15)24-29(2,26)27/h4-12,24H,3H2,1-2H3
InChIKeyLAVNTVDLUZQXDO-UHFFFAOYSA-N
XLogP4.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (CID 10180744) is N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is LAVNTVDLUZQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-3-28-16-10-4-13(5-11-16)17-12-18(19(20,21)22)23-25(17)15-8-6-14(7-9-15)24-29(2,26)27/h4-12,24H,3H2,1-2H3.
What are the key properties of N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10180744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).