2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one

C17H9N5O3S — CID 52916767

IUPAC2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cnc3ccc([N+](=O)[O-])cc3c2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C17H9N5O3S/c23-16-11-8-18-12-6-5-9(22(24)25)7-10(12)15(11)20-21(16)17-19-13-3-1-2-4-14(13)26-17/h1-8,20H
InChIKeyKMMHZFJKIMJGSB-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.38
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one

2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 52916767) has the molecular formula C17H9N5O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID52916767
Molecular FormulaC17H9N5O3S
Molecular Weight363.36 g/mol
Exact Mass363.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cnc3ccc([N+](=O)[O-])cc3c2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C17H9N5O3S/c23-16-11-8-18-12-6-5-9(22(24)25)7-10(12)15(11)20-21(16)17-19-13-3-1-2-4-14(13)26-17/h1-8,20H
InChIKeyKMMHZFJKIMJGSB-UHFFFAOYSA-N
XLogP3.38
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one (CID 52916767) is 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one is O=c1c2cnc3ccc([N+](=O)[O-])cc3c2[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is KMMHZFJKIMJGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O3S/c23-16-11-8-18-12-6-5-9(22(24)25)7-10(12)15(11)20-21(16)17-19-13-3-1-2-4-14(13)26-17/h1-8,20H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one?
2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 363.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-8-nitro-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 52916767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).