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

C12H11BrFN3O2 — CID 116630591

IUPAC5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyGRBLSAQGIKBOCL-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.63
Rot. Bonds4

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

5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630591) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630591
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyGRBLSAQGIKBOCL-UHFFFAOYSA-N
XLogP2.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
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
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663168

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630591) is 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1ccc(Br)cc1F.
What is the InChIKey of 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GRBLSAQGIKBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19).
What are the key properties of 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 328.14 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).