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

C17H11ClF4N4O — CID 3546266

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H11ClF4N4O/c18-10-1-7-13(8-2-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-5-3-11(19)4-6-12/h1-9H,(H2,24,25,27)
InChIKeyUWENYHAFLCADJR-UHFFFAOYSA-N
MW398.75 g/mol
LogP5.33
Rot. Bonds3

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

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 3546266) has the molecular formula C17H11ClF4N4O and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
PubChem CID3546266
Molecular FormulaC17H11ClF4N4O
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H11ClF4N4O/c18-10-1-7-13(8-2-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-5-3-11(19)4-6-12/h1-9H,(H2,24,25,27)
InChIKeyUWENYHAFLCADJR-UHFFFAOYSA-N
XLogP5.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.75
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea (CID 3546266) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is UWENYHAFLCADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4O/c18-10-1-7-13(8-2-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-5-3-11(19)4-6-12/h1-9H,(H2,24,25,27).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 398.75 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3546266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).