N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole

C22H23F2N7O — CID 145054629

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole (PubChem CID 145054629) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole.

Molecular Properties

• Compound Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
• PubChem CID: 145054629
• Molecular Formula: C22H23F2N7O
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.19
• IUPAC Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
• SMILES: CCc1cnn(C(F)F)c1.Nc1ncnc2c3c(n(-c4ccc(NC=O)cc4)c12)CCC3
• InChI: InChI=1S/C16H15N5O.C6H8F2N2/c17-16-15-14(18-8-19-16)12-2-1-3-13(12)21(15)11-6-4-10(5-7-11)20-9-22;1-2-5-3-9-10(4-5)6(7)8/h4-9H,1-3H2,(H,20,22)(H2,17,18,19);3-4,6H,2H2,1H3
• InChIKey: KOMABNIMESJERU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole?

The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole (CID 145054629) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole.

What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole?

The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole is CCc1cnn(C(F)F)c1.Nc1ncnc2c3c(n(-c4ccc(NC=O)cc4)c12)CCC3.

What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole?

The InChIKey is KOMABNIMESJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O.C6H8F2N2/c17-16-15-14(18-8-19-16)12-2-1-3-13(12)21(15)11-6-4-10(5-7-11)20-9-22;1-2-5-3-9-10(4-5)6(7)8/h4-9H,1-3H2,(H,20,22)(H2,17,18,19);3-4,6H,2H2,1H3.

What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole?

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole has a molecular weight of 439.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole is sourced from PubChem (CID 145054629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).