[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol

C18H13BrF4N2O — CID 66614003

IUPAC[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol
SMILESCc1nn(C)c(-c2ccc(F)cc2Br)c1C(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C18H13BrF4N2O/c1-8-15(18(26)16-13(22)6-10(21)7-14(16)23)17(25(2)24-8)11-4-3-9(20)5-12(11)19/h3-7,18,26H,1-2H3
InChIKeyPGKOFICYYSPEQW-UHFFFAOYSA-N
MW429.21 g/mol
LogP4.80
Rot. Bonds3

About [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol

[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol (PubChem CID 66614003) has the molecular formula C18H13BrF4N2O and a molecular weight of 429.21 g/mol. Its IUPAC name is [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol.

Molecular Properties

Compound Name[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol
PubChem CID66614003
Molecular FormulaC18H13BrF4N2O
Molecular Weight429.21 g/mol
Exact Mass428.01
IUPAC Name[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol
SMILESCc1nn(C)c(-c2ccc(F)cc2Br)c1C(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C18H13BrF4N2O/c1-8-15(18(26)16-13(22)6-10(21)7-14(16)23)17(25(2)24-8)11-4-3-9(20)5-12(11)19/h3-7,18,26H,1-2H3
InChIKeyPGKOFICYYSPEQW-UHFFFAOYSA-N
XLogP4.80
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol?
The IUPAC name of [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol (CID 66614003) is [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol.
What is the SMILES notation for [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol?
The canonical SMILES for [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol is Cc1nn(C)c(-c2ccc(F)cc2Br)c1C(O)c1c(F)cc(F)cc1F.
What is the InChIKey of [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol?
The InChIKey is PGKOFICYYSPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N2O/c1-8-15(18(26)16-13(22)6-10(21)7-14(16)23)17(25(2)24-8)11-4-3-9(20)5-12(11)19/h3-7,18,26H,1-2H3.
What are the key properties of [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol?
[5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol has a molecular weight of 429.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-(2,4,6-trifluorophenyl)methanol is sourced from PubChem (CID 66614003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).