3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

C12H8BrCl2F3N2O — CID 15030569

IUPAC3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(CBr)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8BrCl2F3N2O/c1-20-11(21-12(17)18)9(15)10(19-20)6-2-5(4-13)7(14)3-8(6)16/h2-3,12H,4H2,1H3
InChIKeyIEKOHBUAQCNOMP-UHFFFAOYSA-N
MW404.01 g/mol
LogP5.03
Rot. Bonds4

About 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15030569) has the molecular formula C12H8BrCl2F3N2O and a molecular weight of 404.01 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15030569
Molecular FormulaC12H8BrCl2F3N2O
Molecular Weight404.01 g/mol
Exact Mass401.91
IUPAC Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(CBr)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8BrCl2F3N2O/c1-20-11(21-12(17)18)9(15)10(19-20)6-2-5(4-13)7(14)3-8(6)16/h2-3,12H,4H2,1H3
InChIKeyIEKOHBUAQCNOMP-UHFFFAOYSA-N
XLogP5.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.01
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
5-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluoroaniline
CID 10948671
4-Bromo-3-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11013698
3-(5-Azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
4,6-Dichloro-3-(4-bromo-5-difluoromethoxy-1-methyl-1h-pyrazol-3-yl)aniline
CID 11257693
1-Methyl-5-difluoromethoxy-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11357876
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-aminophenyl)pyrazole
CID 11427347
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11438328
4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11733432
2-Chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzaldehyde
CID 11809922
4-chloro-3-(2,3-dichlorobenzyl)-5-difluoromethoxy-methyl-1H-pyrazole
CID 11824049
3-(4-Chloro-2-fluoro-5-methylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030566

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (CID 15030569) is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(CBr)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is IEKOHBUAQCNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2F3N2O/c1-20-11(21-12(17)18)9(15)10(19-20)6-2-5(4-13)7(14)3-8(6)16/h2-3,12H,4H2,1H3.
What are the key properties of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 404.01 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).