1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H15ClF4N4O2 — CID 2742780

IUPAC1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H15ClF4N4O2/c24-15-3-1-14(2-4-15)20-13-21(32(31-20)18-9-5-16(25)6-10-18)30-22(33)29-17-7-11-19(12-8-17)34-23(26,27)28/h1-13H,(H2,29,30,33)
InChIKeyRMKJEAHACSKDQI-UHFFFAOYSA-N
MW490.84 g/mol
LogP6.87
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2742780) has the molecular formula C23H15ClF4N4O2 and a molecular weight of 490.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2742780
Molecular FormulaC23H15ClF4N4O2
Molecular Weight490.84 g/mol
Exact Mass490.08
IUPAC Name1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H15ClF4N4O2/c24-15-3-1-14(2-4-15)20-13-21(32(31-20)18-9-5-16(25)6-10-18)30-22(33)29-17-7-11-19(12-8-17)34-23(26,27)28/h1-13H,(H2,29,30,33)
InChIKeyRMKJEAHACSKDQI-UHFFFAOYSA-N
XLogP6.87
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-chlorophenyl)-5-(3-methoxyphenyl)pyrazole-1-carboxamide
CID 5309448
2-(2-chlorophenoxy)-N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide
CID 16030777
1-[2-(3,4-Dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742774
1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822414
3-amino-5-(4-chlorophenyl)-N-(3-methoxyphenyl)pyrazole-1-carboxamide
CID 5309595
1-(3-Cyclopentyl-1-phenylpyrazol-5-yl)-3-(4-methoxyphenyl)urea
CID 118715808
1-[3-(2,2-Difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-methoxyphenyl)urea
CID 118715812
1-(1,3-Diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
CID 2811282
1-[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]-3-(4-phenylmethoxyphenyl)urea
CID 2813985
1-(3-(Tert-butyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867356
1-(2-Methyl-5-phenylpyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2815273
3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 56641888

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2742780) is 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is RMKJEAHACSKDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N4O2/c24-15-3-1-14(2-4-15)20-13-21(32(31-20)18-9-5-16(25)6-10-18)30-22(33)29-17-7-11-19(12-8-17)34-23(26,27)28/h1-13H,(H2,29,30,33).
What are the key properties of 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 490.84 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2742780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).