2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid

C15H17N3O3 — CID 89103755

IUPAC2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(N)c(C(=O)O)c2)c1C
InChIInChI=1S/C15H17N3O3/c1-3-4-14(19)12-8-17-18(9(12)2)10-5-6-13(16)11(7-10)15(20)21/h5-8H,3-4,16H2,1-2H3,(H,20,21)
InChIKeyOFRJQYWAEHNSMB-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.44
Rot. Bonds5

About 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid

2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid (PubChem CID 89103755) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid
PubChem CID89103755
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(N)c(C(=O)O)c2)c1C
InChIInChI=1S/C15H17N3O3/c1-3-4-14(19)12-8-17-18(9(12)2)10-5-6-13(16)11(7-10)15(20)21/h5-8H,3-4,16H2,1-2H3,(H,20,21)
InChIKeyOFRJQYWAEHNSMB-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid (CID 89103755) is 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid is CCCC(=O)c1cnn(-c2ccc(N)c(C(=O)O)c2)c1C.
What is the InChIKey of 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid?
The InChIKey is OFRJQYWAEHNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-4-14(19)12-8-17-18(9(12)2)10-5-6-13(16)11(7-10)15(20)21/h5-8H,3-4,16H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid?
2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-butanoyl-5-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 89103755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).