4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C27H25F2N9O2 — CID 171823517

About 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823517) has the molecular formula C27H25F2N9O2 and a molecular weight of 545.55 g/mol. Its IUPAC name is 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823517
• Molecular Formula: C27H25F2N9O2
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CN(C(=O)C1CC1)N(Cc1ccc(-c2cnn(C(F)F)c2)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C27H25F2N9O2/c1-35-23-20-9-16(6-8-22(20)34-24(30)21(23)12-32-35)26(40)38(36(2)25(39)15-3-4-15)14-19-7-5-17(10-31-19)18-11-33-37(13-18)27(28)29/h5-13,15,27H,3-4,14H2,1-2H3,(H2,30,34)
• InChIKey: KONNQNQXIYJXKI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823517) is 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CN(C(=O)C1CC1)N(Cc1ccc(-c2cnn(C(F)F)c2)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is KONNQNQXIYJXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N9O2/c1-35-23-20-9-16(6-8-22(20)34-24(30)21(23)12-32-35)26(40)38(36(2)25(39)15-3-4-15)14-19-7-5-17(10-31-19)18-11-33-37(13-18)27(28)29/h5-13,15,27H,3-4,14H2,1-2H3,(H2,30,34).

What are the key properties of 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 545.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-(cyclopropanecarbonyl)-N-[[5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).