3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

C18H23F2N5O3S — CID 10365205

IUPAC3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2cnn(-c3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C18H23F2N5O3S/c1-3-29(27,28)24-6-4-16(5-7-24)23(2)18(26)22-15-11-21-25(12-15)17-9-13(19)8-14(20)10-17/h8-12,16H,3-7H2,1-2H3,(H,22,26)
InChIKeyQZZLSFHQVSAXEI-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.43
Rot. Bonds5

About 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (PubChem CID 10365205) has the molecular formula C18H23F2N5O3S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
PubChem CID10365205
Molecular FormulaC18H23F2N5O3S
Molecular Weight427.48 g/mol
Exact Mass427.15
IUPAC Name3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2cnn(-c3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C18H23F2N5O3S/c1-3-29(27,28)24-6-4-16(5-7-24)23(2)18(26)22-15-11-21-25(12-15)17-9-13(19)8-14(20)10-17/h8-12,16H,3-7H2,1-2H3,(H,22,26)
InChIKeyQZZLSFHQVSAXEI-UHFFFAOYSA-N
XLogP2.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (CID 10365205) is 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is CCS(=O)(=O)N1CCC(N(C)C(=O)Nc2cnn(-c3cc(F)cc(F)c3)c2)CC1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The InChIKey is QZZLSFHQVSAXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3S/c1-3-29(27,28)24-6-4-16(5-7-24)23(2)18(26)22-15-11-21-25(12-15)17-9-13(19)8-14(20)10-17/h8-12,16H,3-7H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
3-[1-(3,5-difluorophenyl)pyrazol-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea has a molecular weight of 427.48 g/mol, XLogP of 2.43, 5 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-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is sourced from PubChem (CID 10365205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).