1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea

C18H12BrF5N4O — CID 2810116

IUPAC1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12BrF5N4O/c1-28-16(26-17(29)25-13-7-6-11(20)8-12(13)21)14(15(27-28)18(22,23)24)9-2-4-10(19)5-3-9/h2-8H,1H3,(H2,25,26,29)
InChIKeyYDMCNKUCKHWGIM-UHFFFAOYSA-N
MW475.22 g/mol
LogP5.79
Rot. Bonds3

About 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea

1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 2810116) has the molecular formula C18H12BrF5N4O and a molecular weight of 475.22 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
PubChem CID2810116
Molecular FormulaC18H12BrF5N4O
Molecular Weight475.22 g/mol
Exact Mass474.01
IUPAC Name1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12BrF5N4O/c1-28-16(26-17(29)25-13-7-6-11(20)8-12(13)21)14(15(27-28)18(22,23)24)9-2-4-10(19)5-3-9/h2-8H,1H3,(H2,25,26,29)
InChIKeyYDMCNKUCKHWGIM-UHFFFAOYSA-N
XLogP5.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea (CID 2810116) is 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is YDMCNKUCKHWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF5N4O/c1-28-16(26-17(29)25-13-7-6-11(20)8-12(13)21)14(15(27-28)18(22,23)24)9-2-4-10(19)5-3-9/h2-8H,1H3,(H2,25,26,29).
What are the key properties of 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 475.22 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 2810116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).