1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea

C24H20F3N5O3S — CID 22244580

IUPAC1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea
SMILESO=C(NCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)NS(=O)(=O)c1ccncc1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)22-16-21(18-4-2-1-3-5-18)32(30-22)19-8-6-17(7-9-19)10-15-29-23(33)31-36(34,35)20-11-13-28-14-12-20/h1-9,11-14,16H,10,15H2,(H2,29,31,33)
InChIKeyZQRSPALJFBSOMG-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea

1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea (PubChem CID 22244580) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea.

Molecular Properties

Compound Name1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea
PubChem CID22244580
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea
SMILESO=C(NCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)NS(=O)(=O)c1ccncc1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)22-16-21(18-4-2-1-3-5-18)32(30-22)19-8-6-17(7-9-19)10-15-29-23(33)31-36(34,35)20-11-13-28-14-12-20/h1-9,11-14,16H,10,15H2,(H2,29,31,33)
InChIKeyZQRSPALJFBSOMG-UHFFFAOYSA-N
XLogP4.18
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea?
The IUPAC name of 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea (CID 22244580) is 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea.
What is the SMILES notation for 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea?
The canonical SMILES for 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea is O=C(NCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1)NS(=O)(=O)c1ccncc1.
What is the InChIKey of 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea?
The InChIKey is ZQRSPALJFBSOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c25-24(26,27)22-16-21(18-4-2-1-3-5-18)32(30-22)19-8-6-17(7-9-19)10-15-29-23(33)31-36(34,35)20-11-13-28-14-12-20/h1-9,11-14,16H,10,15H2,(H2,29,31,33).
What are the key properties of 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea?
1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea has a molecular weight of 515.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea is sourced from PubChem (CID 22244580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).