4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C21H22F4N2O — CID 178040261

IUPAC4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC=C(/C=C(/c1cc2n(n1)CCCC2Oc1ccc(F)cc1)C(C)C)C(F)(F)F
InChIInChI=1S/C21H22F4N2O/c1-13(2)17(11-14(3)21(23,24)25)18-12-19-20(5-4-10-27(19)26-18)28-16-8-6-15(22)7-9-16/h6-9,11-13,20H,3-5,10H2,1-2H3/b17-11+
InChIKeyQBZWMUNWFIDPNM-GZTJUZNOSA-N
MW394.41 g/mol
LogP6.09
Rot. Bonds5

About 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 178040261) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
PubChem CID178040261
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC=C(/C=C(/c1cc2n(n1)CCCC2Oc1ccc(F)cc1)C(C)C)C(F)(F)F
InChIInChI=1S/C21H22F4N2O/c1-13(2)17(11-14(3)21(23,24)25)18-12-19-20(5-4-10-27(19)26-18)28-16-8-6-15(22)7-9-16/h6-9,11-13,20H,3-5,10H2,1-2H3/b17-11+
InChIKeyQBZWMUNWFIDPNM-GZTJUZNOSA-N
XLogP6.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040046
(8S)-8-(4-fluorophenoxy)-2-iodo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 147105141
3-(4-fluorophenoxy)-1-propan-2-ylpiperidine
CID 138636971
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
1-fluoro-4-[(1R,2S)-2-propan-2-ylcyclohexyl]oxybenzene
CID 176856906
4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine-2-carboxylic acid
CID 142721409
N-methyl-N-pyridin-2-yl-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 178040632
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
methyl 4-amino-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate;hydrochloride
CID 119099129
3-[2-(4-fluorophenoxy)propyl]pyrrolidine
CID 105480864
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenoxy)propan-1-one
CID 42561053
5-cyclopropyl-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82301432

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The IUPAC name of 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 178040261) is 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is C=C(/C=C(/c1cc2n(n1)CCCC2Oc1ccc(F)cc1)C(C)C)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The InChIKey is QBZWMUNWFIDPNM-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-13(2)17(11-14(3)21(23,24)25)18-12-19-20(5-4-10-27(19)26-18)28-16-8-6-15(22)7-9-16/h6-9,11-13,20H,3-5,10H2,1-2H3/b17-11+.
What are the key properties of 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 394.41 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 178040261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).