(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one

C20H23FN2O2 — CID 163605527

IUPAC(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
SMILESC=C/C=C\C(F)=C/CC(=O)N1CCC([C@H](C)c2ccc(CO)cc2)=N1
InChIInChI=1S/C20H23FN2O2/c1-3-4-5-18(21)10-11-20(25)23-13-12-19(22-23)15(2)17-8-6-16(14-24)7-9-17/h3-10,15,24H,1,11-14H2,2H3/b5-4-,18-10+/t15-/m1/s1
InChIKeyHBKSNEBOVAXKSU-HLPROSQWSA-N
MW342.41 g/mol
LogP3.86
Rot. Bonds7

About (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one

(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one (PubChem CID 163605527) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one.

Molecular Properties

Compound Name(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
PubChem CID163605527
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one
SMILESC=C/C=C\C(F)=C/CC(=O)N1CCC([C@H](C)c2ccc(CO)cc2)=N1
InChIInChI=1S/C20H23FN2O2/c1-3-4-5-18(21)10-11-20(25)23-13-12-19(22-23)15(2)17-8-6-16(14-24)7-9-17/h3-10,15,24H,1,11-14H2,2H3/b5-4-,18-10+/t15-/m1/s1
InChIKeyHBKSNEBOVAXKSU-HLPROSQWSA-N
XLogP3.86
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylphenyl)-1-isobutyryl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3123686
2-[(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 94386833
5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
CID 95341794
1-[5-[4-(Hydroxymethyl)phenyl]-3,4-dihydropyrazol-2-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 145510639
1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 780852
1-[(5R)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 780853
6-Cyclopropyl-2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 71885385
6-cyclopropyl-2-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 95044293
6-cyclopropyl-2-[(2R)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 95231348
6-Tert-butyl-2-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-one
CID 110928568
6-Cyclopropyl-2-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
CID 154774872
5-(4-ethylphenyl)-1-propionyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 171983140

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one?
The IUPAC name of (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one (CID 163605527) is (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one.
What is the SMILES notation for (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one?
The canonical SMILES for (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one is C=C/C=C\C(F)=C/CC(=O)N1CCC([C@H](C)c2ccc(CO)cc2)=N1.
What is the InChIKey of (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one?
The InChIKey is HBKSNEBOVAXKSU-HLPROSQWSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-3-4-5-18(21)10-11-20(25)23-13-12-19(22-23)15(2)17-8-6-16(14-24)7-9-17/h3-10,15,24H,1,11-14H2,2H3/b5-4-,18-10+/t15-/m1/s1.
What are the key properties of (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one?
(3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one has a molecular weight of 342.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-fluoro-1-[5-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-3,4-dihydropyrazol-2-yl]octa-3,5,7-trien-1-one is sourced from PubChem (CID 163605527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).