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

C18H22N4O2 — CID 82586195

IUPAC3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)c3c2CN(C)CC3)cc1OC
InChIInChI=1S/C18H22N4O2/c1-21-10-7-15-14(12-21)18(20-22(15)9-4-8-19)13-5-6-16(23-2)17(11-13)24-3/h5-6,11H,4,7,9-10,12H2,1-3H3
InChIKeyDONPTLPXPJULOM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.47
Rot. Bonds5

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

3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 82586195) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID82586195
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)c3c2CN(C)CC3)cc1OC
InChIInChI=1S/C18H22N4O2/c1-21-10-7-15-14(12-21)18(20-22(15)9-4-8-19)13-5-6-16(23-2)17(11-13)24-3/h5-6,11H,4,7,9-10,12H2,1-3H3
InChIKeyDONPTLPXPJULOM-UHFFFAOYSA-N
XLogP2.47
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 82586195) is 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is COc1ccc(-c2nn(CCC#N)c3c2CN(C)CC3)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is DONPTLPXPJULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-10-7-15-14(12-21)18(20-22(15)9-4-8-19)13-5-6-16(23-2)17(11-13)24-3/h5-6,11H,4,7,9-10,12H2,1-3H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 326.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 82586195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).