5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C12H10BrClFN3O2 — CID 107611541

IUPAC5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H10BrClFN3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(13)2-6(15)3-9(11)14/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyPEIFHQXXMMFBAI-UHFFFAOYSA-N
MW362.59 g/mol
LogP3.29
Rot. Bonds4

About 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 107611541) has the molecular formula C12H10BrClFN3O2 and a molecular weight of 362.59 g/mol. Its IUPAC name is 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID107611541
Molecular FormulaC12H10BrClFN3O2
Molecular Weight362.59 g/mol
Exact Mass360.96
IUPAC Name5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H10BrClFN3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(13)2-6(15)3-9(11)14/h2-4,16H,5H2,1H3,(H,19,20)
InChIKeyPEIFHQXXMMFBAI-UHFFFAOYSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
N-(2-bromo-6-chloro-4-fluorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107470577
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 107613488
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 107611541) is 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PEIFHQXXMMFBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3O2/c1-18-10(7(4-17-18)12(19)20)5-16-11-8(13)2-6(15)3-9(11)14/h2-4,16H,5H2,1H3,(H,19,20).
What are the key properties of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 362.59 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107611541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).