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

C13H13BrFN3O2 — CID 116631673

IUPAC5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)c(F)cc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C13H13BrFN3O2/c1-7-3-9(14)10(15)4-11(7)16-6-12-8(13(19)20)5-17-18(12)2/h3-5,16H,6H2,1-2H3,(H,19,20)
InChIKeyULPKYEWMFREUPC-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.94
Rot. Bonds4

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

5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631673) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631673
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)c(F)cc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C13H13BrFN3O2/c1-7-3-9(14)10(15)4-11(7)16-6-12-8(13(19)20)5-17-18(12)2/h3-5,16H,6H2,1-2H3,(H,19,20)
InChIKeyULPKYEWMFREUPC-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631673) is 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cc1cc(Br)c(F)cc1NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ULPKYEWMFREUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-7-3-9(14)10(15)4-11(7)16-6-12-8(13(19)20)5-17-18(12)2/h3-5,16H,6H2,1-2H3,(H,19,20).
What are the key properties of 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 342.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).