3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile

C21H20N4O2 — CID 53371526

IUPAC3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
SMILESCOc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1
InChIInChI=1S/C21H20N4O2/c1-27-18-7-3-6-17(11-18)25-21(26)19-8-9-24(14-20(19)23-25)13-16-5-2-4-15(10-16)12-22/h2-7,10-11,19H,8-9,13-14H2,1H3
InChIKeyKLXKCVQORZOGSF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.79
Rot. Bonds4

About 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile

3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile (PubChem CID 53371526) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
PubChem CID53371526
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
SMILESCOc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1
InChIInChI=1S/C21H20N4O2/c1-27-18-7-3-6-17(11-18)25-21(26)19-8-9-24(14-20(19)23-25)13-16-5-2-4-15(10-16)12-22/h2-7,10-11,19H,8-9,13-14H2,1H3
InChIKeyKLXKCVQORZOGSF-UHFFFAOYSA-N
XLogP2.79
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile with MolForge

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Related Compounds

N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
CID 53371920
3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
CID 53373509
3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53372050
2-(4-chlorophenyl)-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53373507
N-[3-[3-oxo-6-(pyridin-3-ylmethyl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
CID 53372450
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 24731106
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile (CID 53371526) is 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile is COc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1.
What is the InChIKey of 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
The InChIKey is KLXKCVQORZOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-27-18-7-3-6-17(11-18)25-21(26)19-8-9-24(14-20(19)23-25)13-16-5-2-4-15(10-16)12-22/h2-7,10-11,19H,8-9,13-14H2,1H3.
What are the key properties of 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile?
3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 53371526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).