N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C20H24ClF3N6O — CID 155734980

About N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 155734980) has the molecular formula C20H24ClF3N6O and a molecular weight of 456.90 g/mol. Its IUPAC name is N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

• Compound Name: N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
• PubChem CID: 155734980
• Molecular Formula: C20H24ClF3N6O
• Molecular Weight: 456.90 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
• SMILES: [H]/N=C/c1cc(Cl)c(N2CCN(C3(C)COC3)CC2)cc1Nc1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C20H24ClF3N6O/c1-19(12-31-13-19)29-4-2-28(3-5-29)18-7-17(14(8-25)6-16(18)21)27-15-9-26-30(10-15)11-20(22,23)24/h6-10,25,27H,2-5,11-13H2,1H3/b25-8+
• InChIKey: NOUSTRGETWYMNS-ZNLRHDTNSA-N
• XLogP: 3.75
• TPSA: 69.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.90
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The IUPAC name of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 155734980) is N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

What is the SMILES notation for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The canonical SMILES for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is [H]/N=C/c1cc(Cl)c(N2CCN(C3(C)COC3)CC2)cc1Nc1cnn(CC(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The InChIKey is NOUSTRGETWYMNS-ZNLRHDTNSA-N. The full InChI is InChI=1S/C20H24ClF3N6O/c1-19(12-31-13-19)29-4-2-28(3-5-29)18-7-17(14(8-25)6-16(18)21)27-15-9-26-30(10-15)11-20(22,23)24/h6-10,25,27H,2-5,11-13H2,1H3/b25-8+.

What are the key properties of N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine has a molecular weight of 456.90 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methanimidoyl-5-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 155734980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).