5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline

C11H8BrCl2F2N3O — CID 11257693

IUPAC5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H8BrCl2F2N3O/c1-19-10(20-11(15)16)8(12)9(18-19)4-2-7(17)6(14)3-5(4)13/h2-3,11H,17H2,1H3
InChIKeyLIGVLYBWGZAWSD-UHFFFAOYSA-N
MW387.01 g/mol
LogP4.34
Rot. Bonds3

About 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline

5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline (PubChem CID 11257693) has the molecular formula C11H8BrCl2F2N3O and a molecular weight of 387.01 g/mol. Its IUPAC name is 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline.

Molecular Properties

Compound Name5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
PubChem CID11257693
Molecular FormulaC11H8BrCl2F2N3O
Molecular Weight387.01 g/mol
Exact Mass384.92
IUPAC Name5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2Cl)c(Br)c1OC(F)F
InChIInChI=1S/C11H8BrCl2F2N3O/c1-19-10(20-11(15)16)8(12)9(18-19)4-2-7(17)6(14)3-5(4)13/h2-3,11H,17H2,1H3
InChIKeyLIGVLYBWGZAWSD-UHFFFAOYSA-N
XLogP4.34
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.01
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 139886173
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]-N-methoxybenzamide
CID 21254039
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
CID 15346389
4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18401368
5-(4-bromo-1-methyl-5-methylsulfonylpyrazol-3-yl)-2-chloro-4-fluoroaniline
CID 18401354
2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
CID 151453287
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-N-(methylsulfamoyl)aniline
CID 15672100
2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 152757147
4-chloro-3-[4-chloro-5-(2-chloroethenyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 173324438

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline?
The IUPAC name of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline (CID 11257693) is 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline.
What is the SMILES notation for 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline?
The canonical SMILES for 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline is Cn1nc(-c2cc(N)c(Cl)cc2Cl)c(Br)c1OC(F)F.
What is the InChIKey of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline?
The InChIKey is LIGVLYBWGZAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2F2N3O/c1-19-10(20-11(15)16)8(12)9(18-19)4-2-7(17)6(14)3-5(4)13/h2-3,11H,17H2,1H3.
What are the key properties of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline?
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline has a molecular weight of 387.01 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline is sourced from PubChem (CID 11257693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).