1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine

C37H43F3N8O2 — CID 158615035

About 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine

1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine (PubChem CID 158615035) has the molecular formula C37H43F3N8O2 and a molecular weight of 688.80 g/mol. Its IUPAC name is 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine
• PubChem CID: 158615035
• Molecular Formula: C37H43F3N8O2
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.35
• IUPAC Name: 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine
• SMILES: CCCCCCCCCCNCc1ccc2c(N)nccc2c1.N#Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cc2)c1
• InChI: InChI=1S/C20H31N3.C17H12F3N5O2/c1-2-3-4-5-6-7-8-9-13-22-16-17-10-11-19-18(15-17)12-14-23-20(19)21;18-17(19,20)15-14(16(26)27)10-25(23-15)8-12-3-1-11(2-4-12)7-24-9-13(5-21)6-22-24/h10-12,14-15,22H,2-9,13,16H2,1H3,(H2,21,23);1-4,6,9-10H,7-8H2,(H,26,27)
• InChIKey: HXHCCDUKZAHKBO-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine?

The IUPAC name of 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine (CID 158615035) is 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine.

What is the SMILES notation for 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine?

The canonical SMILES for 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine is CCCCCCCCCCNCc1ccc2c(N)nccc2c1.N#Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cc2)c1.

What is the InChIKey of 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine?

The InChIKey is HXHCCDUKZAHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3.C17H12F3N5O2/c1-2-3-4-5-6-7-8-9-13-22-16-17-10-11-19-18(15-17)12-14-23-20(19)21;18-17(19,20)15-14(16(26)27)10-25(23-15)8-12-3-1-11(2-4-12)7-24-9-13(5-21)6-22-24/h10-12,14-15,22H,2-9,13,16H2,1H3,(H2,21,23);1-4,6,9-10H,7-8H2,(H,26,27).

What are the key properties of 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine?

1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine has a molecular weight of 688.80 g/mol, XLogP of 7.81, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;6-[(decylamino)methyl]isoquinolin-1-amine is sourced from PubChem (CID 158615035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).