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

C14H14BrN3O4 — CID 166369316

IUPAC4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrN3O4/c1-18-12(14(20)21)8(7-17-18)6-16-13(19)10-4-3-9(22-2)5-11(10)15/h3-5,7H,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyMDSQUFKMVAFNNT-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.82
Rot. Bonds5

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

4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166369316) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166369316
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrN3O4/c1-18-12(14(20)21)8(7-17-18)6-16-13(19)10-4-3-9(22-2)5-11(10)15/h3-5,7H,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyMDSQUFKMVAFNNT-UHFFFAOYSA-N
XLogP1.82
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396251
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-hydroxy-4-methoxybenzamide
CID 79524203
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 103860981
4-[(2,5-dimethoxyphenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624729
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
2-bromo-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzamide
CID 111115894
1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
CID 167951103
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
4-[(3-methoxyphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19623911
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
2-[[(2-bromo-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380269
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 166369316) is 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is COc1ccc(C(=O)NCc2cnn(C)c2C(=O)O)c(Br)c1.
What is the InChIKey of 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MDSQUFKMVAFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-18-12(14(20)21)8(7-17-18)6-16-13(19)10-4-3-9(22-2)5-11(10)15/h3-5,7H,6H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 368.19 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).