1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C18H14BrF3N4O2 — CID 2820641

IUPAC1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1cc(Br)c(-c2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C18H14BrF3N4O2/c1-26-10-15(19)16(25-26)11-3-2-4-13(9-11)24-17(27)23-12-5-7-14(8-6-12)28-18(20,21)22/h2-10H,1H3,(H2,23,24,27)
InChIKeyMAJXOWGIMMJIBT-UHFFFAOYSA-N
MW455.23 g/mol
LogP5.39
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2820641) has the molecular formula C18H14BrF3N4O2 and a molecular weight of 455.23 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2820641
Molecular FormulaC18H14BrF3N4O2
Molecular Weight455.23 g/mol
Exact Mass454.03
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1cc(Br)c(-c2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C18H14BrF3N4O2/c1-26-10-15(19)16(25-26)11-3-2-4-13(9-11)24-17(27)23-12-5-7-14(8-6-12)28-18(20,21)22/h2-10H,1H3,(H2,23,24,27)
InChIKeyMAJXOWGIMMJIBT-UHFFFAOYSA-N
XLogP5.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.23
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-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-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2820641) is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cn1cc(Br)c(-c2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MAJXOWGIMMJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O2/c1-26-10-15(19)16(25-26)11-3-2-4-13(9-11)24-17(27)23-12-5-7-14(8-6-12)28-18(20,21)22/h2-10H,1H3,(H2,23,24,27).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 455.23 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2820641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).