4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid

C15H19N3O2 — CID 114537305

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
SMILESCc1cc(C)n(CCCNc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H19N3O2/c1-11-10-12(2)18(17-11)9-3-8-16-14-6-4-13(5-7-14)15(19)20/h4-7,10,16H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyFFZNUKVNFQIDBD-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.70
Rot. Bonds6

About 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid

4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid (PubChem CID 114537305) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
PubChem CID114537305
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
SMILESCc1cc(C)n(CCCNc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H19N3O2/c1-11-10-12(2)18(17-11)9-3-8-16-14-6-4-13(5-7-14)15(19)20/h4-7,10,16H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyFFZNUKVNFQIDBD-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114541167
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-4-carboxylic acid
CID 115576441
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-2-carboxylic acid
CID 114537284
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2-amino-5-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzamide
CID 114539587
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopyridine-3-carboxylic acid
CID 114539880
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-N-methylpropanamide
CID 115573484

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid (CID 114537305) is 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid is Cc1cc(C)n(CCCNc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The InChIKey is FFZNUKVNFQIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-10-12(2)18(17-11)9-3-8-16-14-6-4-13(5-7-14)15(19)20/h4-7,10,16H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid is sourced from PubChem (CID 114537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).