3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C17H21F2N5O3S — CID 10093146

IUPAC3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1cnn(-c2cc(F)cc(F)c2)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21F2N5O3S/c1-22(15-3-5-23(6-4-15)28(2,26)27)17(25)21-14-10-20-24(11-14)16-8-12(18)7-13(19)9-16/h7-11,15H,3-6H2,1-2H3,(H,21,25)
InChIKeyKXLGSIQWRIPWSL-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.04
Rot. Bonds4

About 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10093146) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10093146
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1cnn(-c2cc(F)cc(F)c2)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21F2N5O3S/c1-22(15-3-5-23(6-4-15)28(2,26)27)17(25)21-14-10-20-24(11-14)16-8-12(18)7-13(19)9-16/h7-11,15H,3-6H2,1-2H3,(H,21,25)
InChIKeyKXLGSIQWRIPWSL-UHFFFAOYSA-N
XLogP2.04
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10093146) is 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)Nc1cnn(-c2cc(F)cc(F)c2)c1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is KXLGSIQWRIPWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-22(15-3-5-23(6-4-15)28(2,26)27)17(25)21-14-10-20-24(11-14)16-8-12(18)7-13(19)9-16/h7-11,15H,3-6H2,1-2H3,(H,21,25).
What are the key properties of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 413.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10093146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).