8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline

C26H19N5O2S — CID 67075908

IUPAC8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline
SMILESCc1cccc(-c2n[nH]c3cnc4ccc(-c5cnn(S(=O)(=O)c6ccccc6)c5)cc4c23)c1
InChIInChI=1S/C26H19N5O2S/c1-17-6-5-7-19(12-17)26-25-22-13-18(10-11-23(22)27-15-24(25)29-30-26)20-14-28-31(16-20)34(32,33)21-8-3-2-4-9-21/h2-16H,1H3,(H,29,30)
InChIKeyZJELCQYKWXRXRA-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.19
Rot. Bonds4

About 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline

8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline (PubChem CID 67075908) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline
PubChem CID67075908
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline
SMILESCc1cccc(-c2n[nH]c3cnc4ccc(-c5cnn(S(=O)(=O)c6ccccc6)c5)cc4c23)c1
InChIInChI=1S/C26H19N5O2S/c1-17-6-5-7-19(12-17)26-25-22-13-18(10-11-23(22)27-15-24(25)29-30-26)20-14-28-31(16-20)34(32,33)21-8-3-2-4-9-21/h2-16H,1H3,(H,29,30)
InChIKeyZJELCQYKWXRXRA-UHFFFAOYSA-N
XLogP5.19
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline?
The IUPAC name of 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline (CID 67075908) is 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline?
The canonical SMILES for 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline is Cc1cccc(-c2n[nH]c3cnc4ccc(-c5cnn(S(=O)(=O)c6ccccc6)c5)cc4c23)c1.
What is the InChIKey of 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline?
The InChIKey is ZJELCQYKWXRXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/c1-17-6-5-7-19(12-17)26-25-22-13-18(10-11-23(22)27-15-24(25)29-30-26)20-14-28-31(16-20)34(32,33)21-8-3-2-4-9-21/h2-16H,1H3,(H,29,30).
What are the key properties of 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline?
8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline has a molecular weight of 465.54 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(benzenesulfonyl)pyrazol-4-yl]-1-(3-methylphenyl)-3H-pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 67075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).