4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C21H16N4O3 — CID 4585666

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C(C#N)C(=O)N2
InChIInChI=1S/C21H16N4O3/c1-12-18-19(13-7-8-16-17(9-13)28-11-27-16)15(10-22)21(26)23-20(18)25(24-12)14-5-3-2-4-6-14/h2-9,15,19H,11H2,1H3,(H,23,26)
InChIKeyHLPDMGTVQNWZKV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.13
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 4585666) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID4585666
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C(C#N)C(=O)N2
InChIInChI=1S/C21H16N4O3/c1-12-18-19(13-7-8-16-17(9-13)28-11-27-16)15(10-22)21(26)23-20(18)25(24-12)14-5-3-2-4-6-14/h2-9,15,19H,11H2,1H3,(H,23,26)
InChIKeyHLPDMGTVQNWZKV-UHFFFAOYSA-N
XLogP3.13
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 4585666) is 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C(C#N)C(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is HLPDMGTVQNWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-12-18-19(13-7-8-16-17(9-13)28-11-27-16)15(10-22)21(26)23-20(18)25(24-12)14-5-3-2-4-6-14/h2-9,15,19H,11H2,1H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 4585666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).