benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane

C32H48N6O2 — CID 177014335

About benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane

benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane (PubChem CID 177014335) has the molecular formula C32H48N6O2 and a molecular weight of 548.78 g/mol. Its IUPAC name is benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane.

Molecular Properties

• Compound Name: benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane
• PubChem CID: 177014335
• Molecular Formula: C32H48N6O2
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.38
• IUPAC Name: benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane
• SMILES: C=NN/C=C\C.CC.CCC.CCN1C(=O)C(NC(C)=O)Cc2c(C)nn(-c3ccccc3)c21.c1ccccc1
• InChI: InChI=1S/C17H20N4O2.C6H6.C4H8N2.C3H8.C2H6/c1-4-20-16-14(10-15(17(20)23)18-12(3)22)11(2)19-21(16)13-8-6-5-7-9-13;1-2-4-6-5-3-1;1-3-4-6-5-2;1-3-2;1-2/h5-9,15H,4,10H2,1-3H3,(H,18,22);1-6H;3-4,6H,2H2,1H3;3H2,1-2H3;1-2H3/b;;4-3-
• InChIKey: YTWQAGLPTHHKKZ-NPDUFXBMSA-N
• XLogP: 6.45
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane?

The IUPAC name of benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane (CID 177014335) is benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane.

What is the SMILES notation for benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane?

The canonical SMILES for benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane is C=NN/C=C\C.CC.CCC.CCN1C(=O)C(NC(C)=O)Cc2c(C)nn(-c3ccccc3)c21.c1ccccc1.

What is the InChIKey of benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane?

The InChIKey is YTWQAGLPTHHKKZ-NPDUFXBMSA-N. The full InChI is InChI=1S/C17H20N4O2.C6H6.C4H8N2.C3H8.C2H6/c1-4-20-16-14(10-15(17(20)23)18-12(3)22)11(2)19-21(16)13-8-6-5-7-9-13;1-2-4-6-5-3-1;1-3-4-6-5-2;1-3-2;1-2/h5-9,15H,4,10H2,1-3H3,(H,18,22);1-6H;3-4,6H,2H2,1H3;3H2,1-2H3;1-2H3/b;;4-3-;;.

What are the key properties of benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane?

benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane has a molecular weight of 548.78 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;ethane;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)acetamide;(Z)-N-(methylideneamino)prop-1-en-1-amine;propane is sourced from PubChem (CID 177014335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).