1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H13F9N4O3 — CID 2742781

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N4O3/c24-21(25,26)12-8-13(22(27,28)29)10-15(9-12)36-19(11-17(35-36)18-2-1-7-38-18)34-20(37)33-14-3-5-16(6-4-14)39-23(30,31)32/h1-11H,(H2,33,34,37)
InChIKeyOGUSOEJIESWPES-UHFFFAOYSA-N
MW564.36 g/mol
LogP7.71
Rot. Bonds5

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2742781) has the molecular formula C23H13F9N4O3 and a molecular weight of 564.36 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2742781
Molecular FormulaC23H13F9N4O3
Molecular Weight564.36 g/mol
Exact Mass564.08
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13F9N4O3/c24-21(25,26)12-8-13(22(27,28)29)10-15(9-12)36-19(11-17(35-36)18-2-1-7-38-18)34-20(37)33-14-3-5-16(6-4-14)39-23(30,31)32/h1-11H,(H2,33,34,37)
InChIKeyOGUSOEJIESWPES-UHFFFAOYSA-N
XLogP7.71
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.36
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(furan-2-yl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135939586
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(furan-2-yl)naphthalen-1-yl]urea
CID 44440657
Methyl 4-[5-amino-3-(furan-2-yl)pyrazol-1-yl]benzoate
CID 162665882
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-(2-cyanophenyl)urea
CID 2742776
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742777
1-[5-(furan-2-yl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822416
(E)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1527403
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
CID 2742771
3-(Furan-2-yl)-1-phenyl-1h-pyrazol-5-amine
CID 12288137
1-(4-Fluorophenyl)-3-(furan-2-yl)pyrazol-5-amine
CID 16769813
3-(Furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-amine
CID 63173008
N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-yl)-2,6-difluorobenzamide
CID 135955410

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2742781) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is OGUSOEJIESWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F9N4O3/c24-21(25,26)12-8-13(22(27,28)29)10-15(9-12)36-19(11-17(35-36)18-2-1-7-38-18)34-20(37)33-14-3-5-16(6-4-14)39-23(30,31)32/h1-11H,(H2,33,34,37).
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 564.36 g/mol, XLogP of 7.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2742781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).