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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Related Compounds

1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
3-Methyl-5-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine
CID 137631806
(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)pyridin-3-yl]prop-2-enamide
CID 126568404
(E)-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)pyridin-3-yl]prop-2-enamide
CID 126568827
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16187528
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16188374
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethoxy-1-propanamine
CID 16188424
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
N-[(E)-[3-phenyl-1-(p-tolyl)pyrazol-4-yl]methyleneamino]pyridin-4-amine
CID 56930883
2-(4-methylpiperazin-1-yl)-N-[[3-(o-tolyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 72547035
N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 73351139

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).