3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid

C15H16BrN3O3 — CID 119190871

IUPAC3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C15H16BrN3O3/c1-2-18(8-7-14(20)21)15(22)11-9-17-19(10-11)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyWUACRIGRHGPKAY-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.57
Rot. Bonds6

About 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid

3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid (PubChem CID 119190871) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
PubChem CID119190871
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C15H16BrN3O3/c1-2-18(8-7-14(20)21)15(22)11-9-17-19(10-11)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyWUACRIGRHGPKAY-UHFFFAOYSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 61008278
N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
N-ethyl-N-(3-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 115771673
1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
CID 60612707
1-(4-bromophenyl)-N-ethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 51124015
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid (CID 119190871) is 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid?
The InChIKey is WUACRIGRHGPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-2-18(8-7-14(20)21)15(22)11-9-17-19(10-11)13-5-3-12(16)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid?
3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid has a molecular weight of 366.22 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119190871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).