2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid

C17H18BrN3O3 — CID 119202302

IUPAC2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
SMILESCc1c(C(=O)N(C2CC2)C(C)C(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-5-3-4-12(18)8-14)16(22)20(13-6-7-13)11(2)17(23)24/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,23,24)
InChIKeyOVIGEFCPECUNRX-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.02
Rot. Bonds5

About 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid

2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid (PubChem CID 119202302) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
PubChem CID119202302
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
SMILESCc1c(C(=O)N(C2CC2)C(C)C(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-5-3-4-12(18)8-14)16(22)20(13-6-7-13)11(2)17(23)24/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,23,24)
InChIKeyOVIGEFCPECUNRX-UHFFFAOYSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]propanoic acid
CID 119202793
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
2-[methyl-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119208682
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 99849354
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636519
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572919
1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)pyrazole-4-carboxamide
CID 119535088

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid (CID 119202302) is 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid is Cc1c(C(=O)N(C2CC2)C(C)C(=O)O)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid?
The InChIKey is OVIGEFCPECUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-5-3-4-12(18)8-14)16(22)20(13-6-7-13)11(2)17(23)24/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid?
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid has a molecular weight of 392.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 119202302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).