2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid

C15H16BrN3O3 — CID 119206292

IUPAC2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C15H16BrN3O3/c1-3-18(9-14(20)21)15(22)13-8-17-19(10(13)2)12-6-4-11(16)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyXPKZSWQLGDMOKI-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.49
Rot. Bonds5

About 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid

2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid (PubChem CID 119206292) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid
PubChem CID119206292
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C15H16BrN3O3/c1-3-18(9-14(20)21)15(22)13-8-17-19(10(13)2)12-6-4-11(16)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyXPKZSWQLGDMOKI-UHFFFAOYSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-butyl-N-(2-hydroxyethyl)-5-methylpyrazole-4-carboxamide
CID 78855646
3-[ethyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119191202
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
CID 55864684
N-[2-(diethylamino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39947866
2-[[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]-propylamino]acetic acid
CID 119204742
N-(3-amino-2,2-dimethylpropyl)-1-(4-bromophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119654418
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
1-(4-bromophenyl)-N-[(4-ethoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 32655349
2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
1-(4-bromophenyl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
CID 32651721
1-(4-bromophenyl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 60572248

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid (CID 119206292) is 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1C.
What is the InChIKey of 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid?
The InChIKey is XPKZSWQLGDMOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-3-18(9-14(20)21)15(22)13-8-17-19(10(13)2)12-6-4-11(16)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid?
2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid has a molecular weight of 366.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid is sourced from PubChem (CID 119206292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).