4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine

C22H23F3N4O — CID 89354162

IUPAC4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine
SMILESC=C(NCCCCOC)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O/c1-16(27-12-3-4-13-30-2)17-7-9-19(10-8-17)29-21(22(23,24)25)14-20(28-29)18-6-5-11-26-15-18/h5-11,14-15,27H,1,3-4,12-13H2,2H3
InChIKeyHQPKQSMOEDPVMB-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.94
Rot. Bonds9

About 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine

4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine (PubChem CID 89354162) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine
PubChem CID89354162
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine
SMILESC=C(NCCCCOC)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O/c1-16(27-12-3-4-13-30-2)17-7-9-19(10-8-17)29-21(22(23,24)25)14-20(28-29)18-6-5-11-26-15-18/h5-11,14-15,27H,1,3-4,12-13H2,2H3
InChIKeyHQPKQSMOEDPVMB-UHFFFAOYSA-N
XLogP4.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine?
The IUPAC name of 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine (CID 89354162) is 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine.
What is the SMILES notation for 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine?
The canonical SMILES for 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine is C=C(NCCCCOC)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine?
The InChIKey is HQPKQSMOEDPVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-16(27-12-3-4-13-30-2)17-7-9-19(10-8-17)29-21(22(23,24)25)14-20(28-29)18-6-5-11-26-15-18/h5-11,14-15,27H,1,3-4,12-13H2,2H3.
What are the key properties of 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine?
4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine has a molecular weight of 416.45 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine is sourced from PubChem (CID 89354162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).