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

C18H10F8N4O — CID 18677153

IUPAC1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H10F8N4O/c19-9-5-10(20)7-12(6-9)28-16(31)27-11-1-3-13(4-2-11)30-15(18(24,25)26)8-14(29-30)17(21,22)23/h1-8H,(H2,27,28,31)
InChIKeyFEPBZJYUULJGKK-UHFFFAOYSA-N
MW450.29 g/mol
LogP5.83
Rot. Bonds3

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

1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 18677153) has the molecular formula C18H10F8N4O and a molecular weight of 450.29 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID18677153
Molecular FormulaC18H10F8N4O
Molecular Weight450.29 g/mol
Exact Mass450.07
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H10F8N4O/c19-9-5-10(20)7-12(6-9)28-16(31)27-11-1-3-13(4-2-11)30-15(18(24,25)26)8-14(29-30)17(21,22)23/h1-8H,(H2,27,28,31)
InChIKeyFEPBZJYUULJGKK-UHFFFAOYSA-N
XLogP5.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea (CID 18677153) is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is FEPBZJYUULJGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F8N4O/c19-9-5-10(20)7-12(6-9)28-16(31)27-11-1-3-13(4-2-11)30-15(18(24,25)26)8-14(29-30)17(21,22)23/h1-8H,(H2,27,28,31).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea?
1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 450.29 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 18677153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).