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

C23H25ClN4O4 — CID 91011076

IUPACacetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESCC(=O)O.O=C(O)c1c2c(nn1CCCNCc1ccccc1Cl)-c1ccncc1CC2
InChIInChI=1S/C21H21ClN4O2.C2H4O2/c22-18-5-2-1-4-15(18)13-23-9-3-11-26-20(21(27)28)17-7-6-14-12-24-10-8-16(14)19(17)25-26;1-2(3)4/h1-2,4-5,8,10,12,23H,3,6-7,9,11,13H2,(H,27,28);1H3,(H,3,4)
InChIKeyXQVZGBMRBKMTLH-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.67
Rot. Bonds7

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

acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (PubChem CID 91011076) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
PubChem CID91011076
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Nameacetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESCC(=O)O.O=C(O)c1c2c(nn1CCCNCc1ccccc1Cl)-c1ccncc1CC2
InChIInChI=1S/C21H21ClN4O2.C2H4O2/c22-18-5-2-1-4-15(18)13-23-9-3-11-26-20(21(27)28)17-7-6-14-12-24-10-8-16(14)19(17)25-26;1-2(3)4/h1-2,4-5,8,10,12,23H,3,6-7,9,11,13H2,(H,27,28);1H3,(H,3,4)
InChIKeyXQVZGBMRBKMTLH-UHFFFAOYSA-N
XLogP3.67
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 91349946
(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
CID 87643109
2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68978889
2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68980234
lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride
CID 173225261
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62558301
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74244490
1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
CID 56819805
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
5-N-[(2-chlorophenyl)methyl]-2-N,2-N-dimethyl-3,4-dihydro-1H-2,7-naphthyridine-2,5-dicarboxamide
CID 112522534
2-[(2-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995200

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The IUPAC name of acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (CID 91011076) is acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is CC(=O)O.O=C(O)c1c2c(nn1CCCNCc1ccccc1Cl)-c1ccncc1CC2.
What is the InChIKey of acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The InChIKey is XQVZGBMRBKMTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C2H4O2/c22-18-5-2-1-4-15(18)13-23-9-3-11-26-20(21(27)28)17-7-6-14-12-24-10-8-16(14)19(17)25-26;1-2(3)4/h1-2,4-5,8,10,12,23H,3,6-7,9,11,13H2,(H,27,28);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid has a molecular weight of 456.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 91011076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).