3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H25N3O — CID 135987072

IUPAC3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC/C(=C\c1ccccc1)C1CC(=O)Nc2c1c(C(C)(C)C)nn2C
InChIInChI=1S/C20H25N3O/c1-13(11-14-9-7-6-8-10-14)15-12-16(24)21-19-17(15)18(20(2,3)4)22-23(19)5/h6-11,15H,12H2,1-5H3,(H,21,24)/b13-11+
InChIKeyTZUJWJWPFXKRPW-ACCUITESSA-N
MW323.44 g/mol
LogP4.25
Rot. Bonds2

About 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135987072) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135987072
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC/C(=C\c1ccccc1)C1CC(=O)Nc2c1c(C(C)(C)C)nn2C
InChIInChI=1S/C20H25N3O/c1-13(11-14-9-7-6-8-10-14)15-12-16(24)21-19-17(15)18(20(2,3)4)22-23(19)5/h6-11,15H,12H2,1-5H3,(H,21,24)/b13-11+
InChIKeyTZUJWJWPFXKRPW-ACCUITESSA-N
XLogP4.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-1-methyl-3-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713742
(4S)-N-methyl-6-oxo-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 136820793
3-tert-butyl-4-(3-fluoro-2-pyridinyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171387890
(4R)-3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136810369
2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 136882294
3-amino-1,4-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135981410
(4R)-4-(3-tert-butyl-1H-pyrazol-5-yl)-1-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136821293
(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136820500
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
3-tert-butyl-1,5-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137146758
(4R)-1,3-dimethyl-4-naphthalen-1-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136733990
(4S)-4-benzyl-1-methyl-3-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136882356

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135987072) is 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C/C(=C\c1ccccc1)C1CC(=O)Nc2c1c(C(C)(C)C)nn2C.
What is the InChIKey of 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is TZUJWJWPFXKRPW-ACCUITESSA-N. The full InChI is InChI=1S/C20H25N3O/c1-13(11-14-9-7-6-8-10-14)15-12-16(24)21-19-17(15)18(20(2,3)4)22-23(19)5/h6-11,15H,12H2,1-5H3,(H,21,24)/b13-11+.
What are the key properties of 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 323.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135987072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).