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

C18H14BrClF2N2O — CID 66613591

IUPAC(2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(-c2cccc(F)c2Cl)c1C(O)c1ccc(F)cc1Br
InChIInChI=1S/C18H14BrClF2N2O/c1-9-15(18(25)11-7-6-10(21)8-13(11)19)17(24(2)23-9)12-4-3-5-14(22)16(12)20/h3-8,18,25H,1-2H3
InChIKeyZAKMCDIPMLBVGF-UHFFFAOYSA-N
MW427.68 g/mol
LogP5.17
Rot. Bonds3

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

(2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 66613591) has the molecular formula C18H14BrClF2N2O and a molecular weight of 427.68 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID66613591
Molecular FormulaC18H14BrClF2N2O
Molecular Weight427.68 g/mol
Exact Mass425.99
IUPAC Name(2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(-c2cccc(F)c2Cl)c1C(O)c1ccc(F)cc1Br
InChIInChI=1S/C18H14BrClF2N2O/c1-9-15(18(25)11-7-6-10(21)8-13(11)19)17(24(2)23-9)12-4-3-5-14(22)16(12)20/h3-8,18,25H,1-2H3
InChIKeyZAKMCDIPMLBVGF-UHFFFAOYSA-N
XLogP5.17
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol (CID 66613591) is (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol is Cc1nn(C)c(-c2cccc(F)c2Cl)c1C(O)c1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is ZAKMCDIPMLBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF2N2O/c1-9-15(18(25)11-7-6-10(21)8-13(11)19)17(24(2)23-9)12-4-3-5-14(22)16(12)20/h3-8,18,25H,1-2H3.
What are the key properties of (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol?
(2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 427.68 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[5-(2-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 66613591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).