1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea

C14H23F2N5O4S — CID 146100823

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2cn(C)nc2C(F)F)CC(C)O1
InChIInChI=1S/C14H23F2N5O4S/c1-9-6-21(7-10(2)25-9)26(23,24)5-4-17-14(22)18-11-8-20(3)19-12(11)13(15)16/h8-10,13H,4-7H2,1-3H3,(H2,17,18,22)
InChIKeyWPGLVFQRGYKSOL-UHFFFAOYSA-N
MW395.43 g/mol
LogP0.92
Rot. Bonds6

About 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea (PubChem CID 146100823) has the molecular formula C14H23F2N5O4S and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea
PubChem CID146100823
Molecular FormulaC14H23F2N5O4S
Molecular Weight395.43 g/mol
Exact Mass395.14
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2cn(C)nc2C(F)F)CC(C)O1
InChIInChI=1S/C14H23F2N5O4S/c1-9-6-21(7-10(2)25-9)26(23,24)5-4-17-14(22)18-11-8-20(3)19-12(11)13(15)16/h8-10,13H,4-7H2,1-3H3,(H2,17,18,22)
InChIKeyWPGLVFQRGYKSOL-UHFFFAOYSA-N
XLogP0.92
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea (CID 146100823) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea is CC1CN(S(=O)(=O)CCNC(=O)Nc2cn(C)nc2C(F)F)CC(C)O1.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea?
The InChIKey is WPGLVFQRGYKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5O4S/c1-9-6-21(7-10(2)25-9)26(23,24)5-4-17-14(22)18-11-8-20(3)19-12(11)13(15)16/h8-10,13H,4-7H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea has a molecular weight of 395.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea is sourced from PubChem (CID 146100823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).