5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole

C18H13BrClF3N2 — CID 66765584

IUPAC5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(C(Br)c2ccc(F)cc2F)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H13BrClF3N2/c1-9-16(12-5-3-10(21)7-14(12)20)18(25(2)24-9)17(19)13-6-4-11(22)8-15(13)23/h3-8,17H,1-2H3
InChIKeyLPRPBENKTGBCLH-UHFFFAOYSA-N
MW429.67 g/mol
LogP5.95
Rot. Bonds3

About 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole

5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole (PubChem CID 66765584) has the molecular formula C18H13BrClF3N2 and a molecular weight of 429.67 g/mol. Its IUPAC name is 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole
PubChem CID66765584
Molecular FormulaC18H13BrClF3N2
Molecular Weight429.67 g/mol
Exact Mass427.99
IUPAC Name5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(C(Br)c2ccc(F)cc2F)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H13BrClF3N2/c1-9-16(12-5-3-10(21)7-14(12)20)18(25(2)24-9)17(19)13-6-4-11(22)8-15(13)23/h3-8,17H,1-2H3
InChIKeyLPRPBENKTGBCLH-UHFFFAOYSA-N
XLogP5.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole (CID 66765584) is 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole is Cc1nn(C)c(C(Br)c2ccc(F)cc2F)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole?
The InChIKey is LPRPBENKTGBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF3N2/c1-9-16(12-5-3-10(21)7-14(12)20)18(25(2)24-9)17(19)13-6-4-11(22)8-15(13)23/h3-8,17H,1-2H3.
What are the key properties of 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole?
5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole has a molecular weight of 429.67 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 66765584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).