acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid

C25H29ClN4O4 — CID 91347109

IUPACacetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESCC(=O)O.O=C(O)c1c2c(nn1CCCNCCCc1cccc(Cl)c1)-c1ccncc1CC2
InChIInChI=1S/C23H25ClN4O2.C2H4O2/c24-18-6-1-4-16(14-18)5-2-10-25-11-3-13-28-22(23(29)30)20-8-7-17-15-26-12-9-19(17)21(20)27-28;1-2(3)4/h1,4,6,9,12,14-15,25H,2-3,5,7-8,10-11,13H2,(H,29,30);1H3,(H,3,4)
InChIKeyIRCSHSIMHRVJHR-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.10
Rot. Bonds9

About acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid

acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (PubChem CID 91347109) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
PubChem CID91347109
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Nameacetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESCC(=O)O.O=C(O)c1c2c(nn1CCCNCCCc1cccc(Cl)c1)-c1ccncc1CC2
InChIInChI=1S/C23H25ClN4O2.C2H4O2/c24-18-6-1-4-16(14-18)5-2-10-25-11-3-13-28-22(23(29)30)20-8-7-17-15-26-12-9-19(17)21(20)27-28;1-2(3)4/h1,4,6,9,12,14-15,25H,2-3,5,7-8,10-11,13H2,(H,29,30);1H3,(H,3,4)
InChIKeyIRCSHSIMHRVJHR-UHFFFAOYSA-N
XLogP4.10
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The IUPAC name of acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (CID 91347109) is acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is CC(=O)O.O=C(O)c1c2c(nn1CCCNCCCc1cccc(Cl)c1)-c1ccncc1CC2.
What is the InChIKey of acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The InChIKey is IRCSHSIMHRVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C2H4O2/c24-18-6-1-4-16(14-18)5-2-10-25-11-3-13-28-22(23(29)30)20-8-7-17-15-26-12-9-19(17)21(20)27-28;1-2(3)4/h1,4,6,9,12,14-15,25H,2-3,5,7-8,10-11,13H2,(H,29,30);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid has a molecular weight of 484.98 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 91347109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).