3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C18H21N5O — CID 121373031

IUPAC3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1
InChIInChI=1S/C18H21N5O/c1-13-5-3-6-15(11-13)20-18-16-12-22(14(2)24)10-7-17(16)23(21-18)9-4-8-19/h3,5-6,11H,4,7,9-10,12H2,1-2H3,(H,20,21)
InChIKeyNZAWVJDDBLNIQI-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.75
Rot. Bonds4

About 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 121373031) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID121373031
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1
InChIInChI=1S/C18H21N5O/c1-13-5-3-6-15(11-13)20-18-16-12-22(14(2)24)10-7-17(16)23(21-18)9-4-8-19/h3,5-6,11H,4,7,9-10,12H2,1-2H3,(H,20,21)
InChIKeyNZAWVJDDBLNIQI-UHFFFAOYSA-N
XLogP2.75
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 121373031) is 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1.
What is the InChIKey of 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is NZAWVJDDBLNIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-5-3-6-15(11-13)20-18-16-12-22(14(2)24)10-7-17(16)23(21-18)9-4-8-19/h3,5-6,11H,4,7,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 323.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 121373031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).