3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid

C15H17N3O3 — CID 82360323

IUPAC3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nn(CCC(=O)O)c(N)c2C=O)cc1C
InChIInChI=1S/C15H17N3O3/c1-9-3-4-11(7-10(9)2)14-12(8-19)15(16)18(17-14)6-5-13(20)21/h3-4,7-8H,5-6,16H2,1-2H3,(H,20,21)
InChIKeyBWDWRCHJLDHCOM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.04
Rot. Bonds5

About 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid

3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid (PubChem CID 82360323) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
PubChem CID82360323
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nn(CCC(=O)O)c(N)c2C=O)cc1C
InChIInChI=1S/C15H17N3O3/c1-9-3-4-11(7-10(9)2)14-12(8-19)15(16)18(17-14)6-5-13(20)21/h3-4,7-8H,5-6,16H2,1-2H3,(H,20,21)
InChIKeyBWDWRCHJLDHCOM-UHFFFAOYSA-N
XLogP2.04
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 95995982
5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 95995977
5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360347
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360447
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
CID 61270937
5-amino-3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360872

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid (CID 82360323) is 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid is Cc1ccc(-c2nn(CCC(=O)O)c(N)c2C=O)cc1C.
What is the InChIKey of 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid?
The InChIKey is BWDWRCHJLDHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-3-4-11(7-10(9)2)14-12(8-19)15(16)18(17-14)6-5-13(20)21/h3-4,7-8H,5-6,16H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid?
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 82360323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).