8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid

C11H8ClN3O2 — CID 143745769

IUPAC8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1[nH]nc2c1CCc1cnc(Cl)cc1-2
InChIInChI=1S/C11H8ClN3O2/c12-8-3-7-5(4-13-8)1-2-6-9(7)14-15-10(6)11(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)
InChIKeyDHUXWRDJNZUMTK-UHFFFAOYSA-N
MW249.66 g/mol
LogP1.92
Rot. Bonds1

About 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid

8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid (PubChem CID 143745769) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid
PubChem CID143745769
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1[nH]nc2c1CCc1cnc(Cl)cc1-2
InChIInChI=1S/C11H8ClN3O2/c12-8-3-7-5(4-13-8)1-2-6-9(7)14-15-10(6)11(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)
InChIKeyDHUXWRDJNZUMTK-UHFFFAOYSA-N
XLogP1.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-4,5-dihydro-2H-benzo[g]indazole-3-carboxylic acid
CID 82082334
N-(4-chlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953929
ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate
CID 174207631
2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylic acid
CID 71742726
(6Z)-6-(5-fluoro-2-oxo-1H-indol-3-ylidene)-4,5-dihydro-2H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 170733168
2-benzoyl-7-chloro-3,4-dihydro-2,6-naphthyridin-1-one;(7-chloro-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-phenylmethanone
CID 161484433
3-oxo-5,6-dihydro-2H-benzo[h]cinnoline-4-carboxylic acid
CID 10847727
tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558625
8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82251977
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 123342735
N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 71827942
8-fluoro-7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 67305081

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid (CID 143745769) is 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid is O=C(O)c1[nH]nc2c1CCc1cnc(Cl)cc1-2.
What is the InChIKey of 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The InChIKey is DHUXWRDJNZUMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-8-3-7-5(4-13-8)1-2-6-9(7)14-15-10(6)11(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17).
What are the key properties of 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid has a molecular weight of 249.66 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 143745769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).