4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one

C21H28N6O2 — CID 59561393

About 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one

4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 59561393) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one
• PubChem CID: 59561393
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one
• SMILES: CC1=C/C(=N\c2c(NCCCN(C)C)nn3ccccc23)C(NCCO)=CC1=O
• InChI: InChI=1S/C21H28N6O2/c1-15-13-17(16(14-19(15)29)22-9-12-28)24-20-18-7-4-5-11-27(18)25-21(20)23-8-6-10-26(2)3/h4-5,7,11,13-14,22,28H,6,8-10,12H2,1-3H3,(H,23,25)/b24-17+
• InChIKey: ZNIAGEWXOYUJSD-JJIBRWJFSA-N
• XLogP: 1.77
• TPSA: 94.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one (CID 59561393) is 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCCN(C)C)nn3ccccc23)C(NCCO)=CC1=O.

What is the InChIKey of 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one?

The InChIKey is ZNIAGEWXOYUJSD-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-13-17(16(14-19(15)29)22-9-12-28)24-20-18-7-4-5-11-27(18)25-21(20)23-8-6-10-26(2)3/h4-5,7,11,13-14,22,28H,6,8-10,12H2,1-3H3,(H,23,25)/b24-17+.

What are the key properties of 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one?

4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-5-(2-hydroxyethylamino)-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).