5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C12H11BrClN3O2 — CID 103479174

IUPAC5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1cccc(Cl)c1Br
InChIInChI=1S/C12H11BrClN3O2/c1-17-10(7(5-16-17)12(18)19)6-15-9-4-2-3-8(14)11(9)13/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyLJMCLTMVPCJHNW-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.15
Rot. Bonds4

About 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 103479174) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID103479174
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1cccc(Cl)c1Br
InChIInChI=1S/C12H11BrClN3O2/c1-17-10(7(5-16-17)12(18)19)6-15-9-4-2-3-8(14)11(9)13/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyLJMCLTMVPCJHNW-UHFFFAOYSA-N
XLogP3.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 103479174) is 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1cccc(Cl)c1Br.
What is the InChIKey of 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LJMCLTMVPCJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-17-10(7(5-16-17)12(18)19)6-15-9-4-2-3-8(14)11(9)13/h2-5,15H,6H2,1H3,(H,18,19).
What are the key properties of 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 344.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 103479174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).