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

C12H10BrF4N3O — CID 19436747

IUPAC4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1N
InChIInChI=1S/C12H10BrF4N3O/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
InChIKeyRDCWSSMJSIAJQS-UHFFFAOYSA-N
MW368.13 g/mol
LogP3.60
Rot. Bonds2

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

4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline (PubChem CID 19436747) has the molecular formula C12H10BrF4N3O and a molecular weight of 368.13 g/mol. Its IUPAC name is 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
PubChem CID19436747
Molecular FormulaC12H10BrF4N3O
Molecular Weight368.13 g/mol
Exact Mass366.99
IUPAC Name4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline
SMILESCOc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1N
InChIInChI=1S/C12H10BrF4N3O/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
InChIKeyRDCWSSMJSIAJQS-UHFFFAOYSA-N
XLogP3.60
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 53.60
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-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278577
4-[4-Bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methoxybenzonitrile
CID 15376316
4-chloro-3-(4-amino-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 19436762
3-(4-bromo-2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine
CID 23139522
5-(Difluoromethoxy)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-methylpyrazole
CID 53646495
4-[[3,5-Bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxyaniline
CID 87299132
2-(Difluoromethoxy)-4-(1-methyl-1H-pyrazol-4-yl)aniline
CID 89748354
4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethoxy)aniline
CID 89996039
4-(1,5-Dimethylpyrazol-3-yl)-3-fluoro-2-methoxyaniline
CID 134456179
4-(1,4-Dimethylpyrazol-3-yl)-3-fluoro-2-methoxyaniline
CID 134456210
4-Methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyaniline
CID 139700271
4-Methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline
CID 139700273

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline (CID 19436747) is 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline is COc1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1N.
What is the InChIKey of 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
The InChIKey is RDCWSSMJSIAJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF4N3O/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-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline?
4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline has a molecular weight of 368.13 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 19436747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).