3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C16H18N4O — CID 82587904

IUPAC3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCOc1cccc(-c2nn(CCC#N)c3c2CNCC3)c1
InChIInChI=1S/C16H18N4O/c1-21-13-5-2-4-12(10-13)16-14-11-18-8-6-15(14)20(19-16)9-3-7-17/h2,4-5,10,18H,3,6,8-9,11H2,1H3
InChIKeyCLMAQRWXQXUUMY-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.12
Rot. Bonds4

About 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 82587904) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID82587904
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCOc1cccc(-c2nn(CCC#N)c3c2CNCC3)c1
InChIInChI=1S/C16H18N4O/c1-21-13-5-2-4-12(10-13)16-14-11-18-8-6-15(14)20(19-16)9-3-7-17/h2,4-5,10,18H,3,6,8-9,11H2,1H3
InChIKeyCLMAQRWXQXUUMY-UHFFFAOYSA-N
XLogP2.12
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 82586195
3-(3-fluorophenyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587747
3-(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenol
CID 84647281
N,N-dimethyl-3-[3-(3-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-1-amine
CID 82588229
2-[3-(3,5-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetonitrile
CID 82588472
3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride
CID 131733416
3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 59752604
3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridine
CID 84647307
1-(3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84647418
N,N-dimethyl-3-(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propan-1-amine
CID 82587315
3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 110459169
3-[3-(3,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 82588051

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 82587904) is 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile is COc1cccc(-c2nn(CCC#N)c3c2CNCC3)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is CLMAQRWXQXUUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-21-13-5-2-4-12(10-13)16-14-11-18-8-6-15(14)20(19-16)9-3-7-17/h2,4-5,10,18H,3,6,8-9,11H2,1H3.
What are the key properties of 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 282.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 82587904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).