N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide

C18H15BrCl2N6 — CID 173324542

About N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide

N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide (PubChem CID 173324542) has the molecular formula C18H15BrCl2N6 and a molecular weight of 466.17 g/mol. Its IUPAC name is N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
• PubChem CID: 173324542
• Molecular Formula: C18H15BrCl2N6
• Molecular Weight: 466.17 g/mol
• Exact Mass: 463.99
• IUPAC Name: N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
• SMILES: C=C(C)/C=C(\N=CN)Nc1ncc(Br)c2nn(-c3c(Cl)cccc3Cl)cc12
• InChI: InChI=1S/C18H15BrCl2N6/c1-10(2)6-15(24-9-22)25-18-11-8-27(26-16(11)12(19)7-23-18)17-13(20)4-3-5-14(17)21/h3-9H,1H2,2H3,(H2,22,24)(H,23,25)/b15-6+
• InChIKey: CYXJCBMIZFPJFV-GIDUJCDVSA-N
• XLogP: 5.31
• TPSA: 81.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.17
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?

The IUPAC name of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide (CID 173324542) is N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide.

What is the SMILES notation for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?

The canonical SMILES for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide is C=C(C)/C=C(\N=CN)Nc1ncc(Br)c2nn(-c3c(Cl)cccc3Cl)cc12.

What is the InChIKey of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?

The InChIKey is CYXJCBMIZFPJFV-GIDUJCDVSA-N. The full InChI is InChI=1S/C18H15BrCl2N6/c1-10(2)6-15(24-9-22)25-18-11-8-27(26-16(11)12(19)7-23-18)17-13(20)4-3-5-14(17)21/h3-9H,1H2,2H3,(H2,22,24)(H,23,25)/b15-6+.

What are the key properties of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?

N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide has a molecular weight of 466.17 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 173324542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).