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

C18H12F6N4O2 — CID 2807985

IUPAC1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)15-14(10-25-28(15)12-4-2-1-3-5-12)27-16(29)26-11-6-8-13(9-7-11)30-18(22,23)24/h1-10H,(H2,26,27,29)
InChIKeyJYOUHDJQMIJEND-UHFFFAOYSA-N
MW430.31 g/mol
LogP5.43
Rot. Bonds4

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

1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2807985) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2807985
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)15-14(10-25-28(15)12-4-2-1-3-5-12)27-16(29)26-11-6-8-13(9-7-11)30-18(22,23)24/h1-10H,(H2,26,27,29)
InChIKeyJYOUHDJQMIJEND-UHFFFAOYSA-N
XLogP5.43
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2807985) is 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JYOUHDJQMIJEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)15-14(10-25-28(15)12-4-2-1-3-5-12)27-16(29)26-11-6-8-13(9-7-11)30-18(22,23)24/h1-10H,(H2,26,27,29).
What are the key properties of 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 430.31 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2807985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).