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

C11H9BrClF2N3O — CID 18401360

IUPAC5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline
SMILESCn1nc(-c2ccc(Cl)c(N)c2)c(Br)c1OC(F)F
InChIInChI=1S/C11H9BrClF2N3O/c1-18-10(19-11(14)15)8(12)9(17-18)5-2-3-6(13)7(16)4-5/h2-4,11H,16H2,1H3
InChIKeyWTTJWUOCHFUIJG-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.69
Rot. Bonds3

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

5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline (PubChem CID 18401360) has the molecular formula C11H9BrClF2N3O and a molecular weight of 352.57 g/mol. Its IUPAC name is 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline
PubChem CID18401360
Molecular FormulaC11H9BrClF2N3O
Molecular Weight352.57 g/mol
Exact Mass350.96
IUPAC Name5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline
SMILESCn1nc(-c2ccc(Cl)c(N)c2)c(Br)c1OC(F)F
InChIInChI=1S/C11H9BrClF2N3O/c1-18-10(19-11(14)15)8(12)9(17-18)5-2-3-6(13)7(16)4-5/h2-4,11H,16H2,1H3
InChIKeyWTTJWUOCHFUIJG-UHFFFAOYSA-N
XLogP3.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.69
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

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-Bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11729081
3-(4-Chloro-2-fluoro-5-methylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030566
3-[5-(Bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
CID 15030569
3-(4-Chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220184
4-Chloro-3-(4-chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220185

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline?
The IUPAC name of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline (CID 18401360) is 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline.
What is the SMILES notation for 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline?
The canonical SMILES for 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline is Cn1nc(-c2ccc(Cl)c(N)c2)c(Br)c1OC(F)F.
What is the InChIKey of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline?
The InChIKey is WTTJWUOCHFUIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF2N3O/c1-18-10(19-11(14)15)8(12)9(17-18)5-2-3-6(13)7(16)4-5/h2-4,11H,16H2,1H3.
What are the key properties of 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline?
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloroaniline has a molecular weight of 352.57 g/mol, XLogP of 3.69, 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-chloroaniline is sourced from PubChem (CID 18401360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).