4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid

C16H18BrN3O3 — CID 19585650

IUPAC4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
SMILESCc1nn(Cc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)9-12-4-3-5-13(8-12)18-14(21)6-7-15(22)23/h3-5,8H,6-7,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyDAUVXQSCVAFWJT-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.11
Rot. Bonds6

About 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid

4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 19585650) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
PubChem CID19585650
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
SMILESCc1nn(Cc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)9-12-4-3-5-13(8-12)18-14(21)6-7-15(22)23/h3-5,8H,6-7,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyDAUVXQSCVAFWJT-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555838
2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485529
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263367
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514546
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-hydroxyphenyl)acetamide
CID 19525702

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid (CID 19585650) is 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid is Cc1nn(Cc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1Br.
What is the InChIKey of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is DAUVXQSCVAFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)9-12-4-3-5-13(8-12)18-14(21)6-7-15(22)23/h3-5,8H,6-7,9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 380.24 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19585650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).