1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea

C25H15F9N4O — CID 18475811

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15F9N4O/c26-23(27,28)15-6-8-19(9-7-15)38-21(13-20(37-38)14-4-2-1-3-5-14)36-22(39)35-18-11-16(24(29,30)31)10-17(12-18)25(32,33)34/h1-13H,(H2,35,36,39)
InChIKeyHMLFCKQTCFCRKV-UHFFFAOYSA-N
MW558.40 g/mol
LogP8.24
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 18475811) has the molecular formula C25H15F9N4O and a molecular weight of 558.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
PubChem CID18475811
Molecular FormulaC25H15F9N4O
Molecular Weight558.40 g/mol
Exact Mass558.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15F9N4O/c26-23(27,28)15-6-8-19(9-7-15)38-21(13-20(37-38)14-4-2-1-3-5-14)36-22(39)35-18-11-16(24(29,30)31)10-17(12-18)25(32,33)34/h1-13H,(H2,35,36,39)
InChIKeyHMLFCKQTCFCRKV-UHFFFAOYSA-N
XLogP8.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (CID 18475811) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is HMLFCKQTCFCRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F9N4O/c26-23(27,28)15-6-8-19(9-7-15)38-21(13-20(37-38)14-4-2-1-3-5-14)36-22(39)35-18-11-16(24(29,30)31)10-17(12-18)25(32,33)34/h1-13H,(H2,35,36,39).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 558.40 g/mol, XLogP of 8.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 18475811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).