3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

C21H20N4O — CID 136817832

IUPAC3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCN1CCc2c(c(-c3ccc(O)cc3)nn2Cc2cccc(C#N)c2)C1
InChIInChI=1S/C21H20N4O/c1-24-10-9-20-19(14-24)21(17-5-7-18(26)8-6-17)23-25(20)13-16-4-2-3-15(11-16)12-22/h2-8,11,26H,9-10,13-14H2,1H3
InChIKeyRUERFFWZBQHSDV-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.16
Rot. Bonds3

About 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 136817832) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID136817832
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCN1CCc2c(c(-c3ccc(O)cc3)nn2Cc2cccc(C#N)c2)C1
InChIInChI=1S/C21H20N4O/c1-24-10-9-20-19(14-24)21(17-5-7-18(26)8-6-17)23-25(20)13-16-4-2-3-15(11-16)12-22/h2-8,11,26H,9-10,13-14H2,1H3
InChIKeyRUERFFWZBQHSDV-UHFFFAOYSA-N
XLogP3.16
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (CID 136817832) is 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is CN1CCc2c(c(-c3ccc(O)cc3)nn2Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is RUERFFWZBQHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-24-10-9-20-19(14-24)21(17-5-7-18(26)8-6-17)23-25(20)13-16-4-2-3-15(11-16)12-22/h2-8,11,26H,9-10,13-14H2,1H3.
What are the key properties of 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-hydroxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 136817832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).