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

C18H11ClF6N4O — CID 3460679

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H11ClF6N4O/c19-11-4-6-13(7-5-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,27,28,30)
InChIKeyBLQSDTRBEPTQRK-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.21
Rot. Bonds3

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

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3460679) has the molecular formula C18H11ClF6N4O and a molecular weight of 448.75 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3460679
Molecular FormulaC18H11ClF6N4O
Molecular Weight448.75 g/mol
Exact Mass448.05
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H11ClF6N4O/c19-11-4-6-13(7-5-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,27,28,30)
InChIKeyBLQSDTRBEPTQRK-UHFFFAOYSA-N
XLogP6.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.21
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-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 3460679) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BLQSDTRBEPTQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N4O/c19-11-4-6-13(7-5-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,27,28,30).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 448.75 g/mol, XLogP of 6.21, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3460679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).