7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one

C15H18F3N3O2 — CID 123430563

IUPAC7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCC=C/C=C(\C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2CC
InChIInChI=1S/C15H18F3N3O2/c1-4-6-7-9(3)12-11-13(20-19-12)21(5-2)10(22)8-14(11,23)15(16,17)18/h4,6-7,23H,5,8H2,1-3H3,(H,19,20)/b6-4?,9-7+
InChIKeyMVZWLDQIURUCQN-QBFAWUHBSA-N
MW329.32 g/mol
LogP2.90
Rot. Bonds3

About 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one

7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 123430563) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID123430563
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESCC=C/C=C(\C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2CC
InChIInChI=1S/C15H18F3N3O2/c1-4-6-7-9(3)12-11-13(20-19-12)21(5-2)10(22)8-14(11,23)15(16,17)18/h4,6-7,23H,5,8H2,1-3H3,(H,19,20)/b6-4?,9-7+
InChIKeyMVZWLDQIURUCQN-QBFAWUHBSA-N
XLogP2.90
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070343
4-hydroxy-3-(4-methylphenyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070347
7-Ethyl-4-hydroxy-3-phenyl-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one
CID 56849213
4-hydroxy-5-methyl-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070362
5-ethyl-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070363
3-benzyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070366
4-hydroxy-3-(1-phenylethyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136665715
(4R)-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136932696
(4S)-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136932703
3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951666
4-hydroxy-3-(1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951679
4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951680

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one (CID 123430563) is 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one is CC=C/C=C(\C)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2CC.
What is the InChIKey of 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is MVZWLDQIURUCQN-QBFAWUHBSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-4-6-7-9(3)12-11-13(20-19-12)21(5-2)10(22)8-14(11,23)15(16,17)18/h4,6-7,23H,5,8H2,1-3H3,(H,19,20)/b6-4?,9-7+.
What are the key properties of 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one?
7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 329.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 123430563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).