1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C18H12BrClF4N4O — CID 1297962

IUPAC1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C18H12BrClF4N4O/c19-12-9-28(8-10-13(20)5-3-6-14(10)21)27-16(12)26-17(29)25-15-7-2-1-4-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyKOIBUXGFUTWZLP-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.15
Rot. Bonds4

About 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 1297962) has the molecular formula C18H12BrClF4N4O and a molecular weight of 491.67 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID1297962
Molecular FormulaC18H12BrClF4N4O
Molecular Weight491.67 g/mol
Exact Mass489.98
IUPAC Name1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C18H12BrClF4N4O/c19-12-9-28(8-10-13(20)5-3-6-14(10)21)27-16(12)26-17(29)25-15-7-2-1-4-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyKOIBUXGFUTWZLP-UHFFFAOYSA-N
XLogP6.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 1297962) is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2c(F)cccc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KOIBUXGFUTWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF4N4O/c19-12-9-28(8-10-13(20)5-3-6-14(10)21)27-16(12)26-17(29)25-15-7-2-1-4-11(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29).
What are the key properties of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 491.67 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1297962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).