8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one

C21H23N5O3 — CID 67835433

IUPAC8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one
SMILESCC(CC1CCCCN1)n1nc(-c2cccc([N+](=O)[O-])c2)c2ncccc2c1=O
InChIInChI=1S/C21H23N5O3/c1-14(12-16-7-2-3-10-22-16)25-21(27)18-9-5-11-23-20(18)19(24-25)15-6-4-8-17(13-15)26(28)29/h4-6,8-9,11,13-14,16,22H,2-3,7,10,12H2,1H3
InChIKeyXVNONOJVWCQPSM-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.46
Rot. Bonds5

About 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one

8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one (PubChem CID 67835433) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one
PubChem CID67835433
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one
SMILESCC(CC1CCCCN1)n1nc(-c2cccc([N+](=O)[O-])c2)c2ncccc2c1=O
InChIInChI=1S/C21H23N5O3/c1-14(12-16-7-2-3-10-22-16)25-21(27)18-9-5-11-23-20(18)19(24-25)15-6-4-8-17(13-15)26(28)29/h4-6,8-9,11,13-14,16,22H,2-3,7,10,12H2,1H3
InChIKeyXVNONOJVWCQPSM-UHFFFAOYSA-N
XLogP3.46
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one
CID 70067197
8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700844
8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700747
2-(3-nitrophenyl)pyridine-3-carbaldehyde
CID 2764566
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
CID 115736889
8-methyl-N-(1-piperidin-2-ylpropan-2-yl)quinolin-5-amine
CID 79537260
N-[1-(3-nitrophenyl)ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119719663
N-methyl-N-[(3-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106623093
N-(1-piperidin-2-ylpropan-2-yl)quinolin-8-amine
CID 79549224
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
8-(3-nitrophenyl)-6-propan-2-ylquinoline;hydrochloride
CID 19381182

Frequently Asked Questions

What is the IUPAC name of 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one (CID 67835433) is 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one is CC(CC1CCCCN1)n1nc(-c2cccc([N+](=O)[O-])c2)c2ncccc2c1=O.
What is the InChIKey of 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one?
The InChIKey is XVNONOJVWCQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(12-16-7-2-3-10-22-16)25-21(27)18-9-5-11-23-20(18)19(24-25)15-6-4-8-17(13-15)26(28)29/h4-6,8-9,11,13-14,16,22H,2-3,7,10,12H2,1H3.
What are the key properties of 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one?
8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one has a molecular weight of 393.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 67835433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).