N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide

C19H19F2N3O3S — CID 10001439

IUPACN-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19F2N3O3S/c1-27-16-9-7-15(8-10-16)24-18(11-17(23-24)19(20)21)14-5-3-13(4-6-14)12-22-28(2,25)26/h3-11,19,22H,12H2,1-2H3
InChIKeyQPXJUXYRSPPCMP-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.53
Rot. Bonds7

About N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide

N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide (PubChem CID 10001439) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
PubChem CID10001439
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC NameN-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19F2N3O3S/c1-27-16-9-7-15(8-10-16)24-18(11-17(23-24)19(20)21)14-5-3-13(4-6-14)12-22-28(2,25)26/h3-11,19,22H,12H2,1-2H3
InChIKeyQPXJUXYRSPPCMP-UHFFFAOYSA-N
XLogP3.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide (CID 10001439) is N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is QPXJUXYRSPPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-27-16-9-7-15(8-10-16)24-18(11-17(23-24)19(20)21)14-5-3-13(4-6-14)12-22-28(2,25)26/h3-11,19,22H,12H2,1-2H3.
What are the key properties of N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 407.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 10001439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).