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

C19H23N5O — CID 121373040

IUPAC4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCCC#N)C1
InChIInChI=1S/C19H23N5O/c1-14-6-5-7-16(12-14)21-19-17-13-23(15(2)25)11-8-18(17)24(22-19)10-4-3-9-20/h5-7,12H,3-4,8,10-11,13H2,1-2H3,(H,21,22)
InChIKeyLUYZKTAQEISZMC-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.14
Rot. Bonds5

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

4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile (PubChem CID 121373040) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile
PubChem CID121373040
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCCC#N)C1
InChIInChI=1S/C19H23N5O/c1-14-6-5-7-16(12-14)21-19-17-13-23(15(2)25)11-8-18(17)24(22-19)10-4-3-9-20/h5-7,12H,3-4,8,10-11,13H2,1-2H3,(H,21,22)
InChIKeyLUYZKTAQEISZMC-UHFFFAOYSA-N
XLogP3.14
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile (CID 121373040) is 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile is CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCCC#N)C1.
What is the InChIKey of 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile?
The InChIKey is LUYZKTAQEISZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-14-6-5-7-16(12-14)21-19-17-13-23(15(2)25)11-8-18(17)24(22-19)10-4-3-9-20/h5-7,12H,3-4,8,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile?
4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile has a molecular weight of 337.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 121373040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).