3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid

C16H18BrN3O3 — CID 119233026

IUPAC3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N(C)CCC(=O)O)cc2)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-15(17)11(2)20(18-10)13-6-4-12(5-7-13)16(23)19(3)9-8-14(21)22/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyHLMJVDMSDMJJMX-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.80
Rot. Bonds5

About 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid

3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid (PubChem CID 119233026) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
PubChem CID119233026
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N(C)CCC(=O)O)cc2)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-15(17)11(2)20(18-10)13-6-4-12(5-7-13)16(23)19(3)9-8-14(21)22/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyHLMJVDMSDMJJMX-UHFFFAOYSA-N
XLogP2.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-propylamino]acetic acid
CID 119205381
3-[methyl-[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 60988731
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 55692811
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55606385
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 87041619
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33138536
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]acetic acid
CID 119172398
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 32544801

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid (CID 119233026) is 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid is Cc1nn(-c2ccc(C(=O)N(C)CCC(=O)O)cc2)c(C)c1Br.
What is the InChIKey of 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid?
The InChIKey is HLMJVDMSDMJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-10-15(17)11(2)20(18-10)13-6-4-12(5-7-13)16(23)19(3)9-8-14(21)22/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid?
3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119233026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).