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

C15H16BrN3O3 — CID 119232427

IUPAC3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCc1c(C(=O)N(C)CCC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3/c1-10-13(15(22)18(2)7-6-14(20)21)9-17-19(10)12-5-3-4-11(16)8-12/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)
InChIKeyDWUPXNYMJLNFMA-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.49
Rot. Bonds5

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

3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119232427) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
PubChem CID119232427
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCc1c(C(=O)N(C)CCC(=O)O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3/c1-10-13(15(22)18(2)7-6-14(20)21)9-17-19(10)12-5-3-4-11(16)8-12/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)
InChIKeyDWUPXNYMJLNFMA-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

2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241465
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
3-[ethyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119191202
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
N,5-dimethyl-1-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 78863932
1-(3-bromophenyl)-5-methyl-N-(2H-tetrazol-5-yl)pyrazole-4-carboxamide
CID 56781570
2-[[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]-propylamino]acetic acid
CID 119204742
N-[2-(diethylamino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39947866

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid (CID 119232427) is 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid is Cc1c(C(=O)N(C)CCC(=O)O)cnn1-c1cccc(Br)c1.
What is the InChIKey of 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is DWUPXNYMJLNFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-10-13(15(22)18(2)7-6-14(20)21)9-17-19(10)12-5-3-4-11(16)8-12/h3-5,8-9H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid?
3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic 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 3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).