4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline

C12H10ClF4N3O — CID 19436762

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1N
InChIInChI=1S/C12H10ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)5-3-8(21-2)7(18)4-6(5)14/h3-4H,18H2,1-2H3
InChIKeyMAUWMUNHYQQQCZ-UHFFFAOYSA-N
MW323.68 g/mol
LogP3.49
Rot. Bonds2

About 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline

4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline (PubChem CID 19436762) has the molecular formula C12H10ClF4N3O and a molecular weight of 323.68 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
PubChem CID19436762
Molecular FormulaC12H10ClF4N3O
Molecular Weight323.68 g/mol
Exact Mass323.04
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1N
InChIInChI=1S/C12H10ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)5-3-8(21-2)7(18)4-6(5)14/h3-4H,18H2,1-2H3
InChIKeyMAUWMUNHYQQQCZ-UHFFFAOYSA-N
XLogP3.49
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.68
LogP ≤ 53.49
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

4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
4-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676
4-Chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole
CID 18339670
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-4-chloro-5-trifluoromethyl-1H-pyrazole
CID 18615648
4-chloro-3-(2-amino-4-chloro-6-fluoro-3-methoxyphenyl)-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 18615659
4-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-methoxy-benzeneamine
CID 19436747
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436759
4-Chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 20582794

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline (CID 19436762) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline is COc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1N.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The InChIKey is MAUWMUNHYQQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)5-3-8(21-2)7(18)4-6(5)14/h3-4H,18H2,1-2H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline has a molecular weight of 323.68 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 19436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).