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

C18H14BrClF2N2O — CID 66613235

IUPAC(2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol
SMILESCc1nn(C)c(C(O)c2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H14BrClF2N2O/c1-9-16(13-6-4-11(22)8-15(13)20)17(24(2)23-9)18(25)12-5-3-10(21)7-14(12)19/h3-8,18,25H,1-2H3
InChIKeyQBICDUHIICUEHK-UHFFFAOYSA-N
MW427.68 g/mol
LogP5.17
Rot. Bonds3

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

(2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol (PubChem CID 66613235) has the molecular formula C18H14BrClF2N2O and a molecular weight of 427.68 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol
PubChem CID66613235
Molecular FormulaC18H14BrClF2N2O
Molecular Weight427.68 g/mol
Exact Mass425.99
IUPAC Name(2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol
SMILESCc1nn(C)c(C(O)c2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H14BrClF2N2O/c1-9-16(13-6-4-11(22)8-15(13)20)17(24(2)23-9)18(25)12-5-3-10(21)7-14(12)19/h3-8,18,25H,1-2H3
InChIKeyQBICDUHIICUEHK-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)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol?
The IUPAC name of (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol (CID 66613235) is (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol is Cc1nn(C)c(C(O)c2ccc(F)cc2Br)c1-c1ccc(F)cc1Cl.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol?
The InChIKey is QBICDUHIICUEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF2N2O/c1-9-16(13-6-4-11(22)8-15(13)20)17(24(2)23-9)18(25)12-5-3-10(21)7-14(12)19/h3-8,18,25H,1-2H3.
What are the key properties of (2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol?
(2-bromo-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-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)-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]methanol is sourced from PubChem (CID 66613235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).