(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C19H21N3O — CID 136737768

IUPAC(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESC/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21
InChIInChI=1S/C19H21N3O/c1-12(10-13-6-3-2-4-7-13)15-11-16(23)20-19-17(15)18(21-22-19)14-8-5-9-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3,(H2,20,21,22,23)/b12-10+/t15-/m0/s1
InChIKeyFTXSQCCSDSXRIH-PABFRNLHSA-N
MW307.40 g/mol
LogP4.21
Rot. Bonds3

About (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136737768) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136737768
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESC/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21
InChIInChI=1S/C19H21N3O/c1-12(10-13-6-3-2-4-7-13)15-11-16(23)20-19-17(15)18(21-22-19)14-8-5-9-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3,(H2,20,21,22,23)/b12-10+/t15-/m0/s1
InChIKeyFTXSQCCSDSXRIH-PABFRNLHSA-N
XLogP4.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136737768) is (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is C/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21.
What is the InChIKey of (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is FTXSQCCSDSXRIH-PABFRNLHSA-N. The full InChI is InChI=1S/C19H21N3O/c1-12(10-13-6-3-2-4-7-13)15-11-16(23)20-19-17(15)18(21-22-19)14-8-5-9-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3,(H2,20,21,22,23)/b12-10+/t15-/m0/s1.
What are the key properties of (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 307.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-cyclobutyl-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136737768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).