3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C20H21N5 — CID 110459169

IUPAC3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CCCn1nc(CCc2ccc3ccccc3n2)c2c1CCNC2
InChIInChI=1S/C20H21N5/c21-11-3-13-25-20-10-12-22-14-17(20)19(24-25)9-8-16-7-6-15-4-1-2-5-18(15)23-16/h1-2,4-7,22H,3,8-10,12-14H2
InChIKeyYUUNWWWUYRQGFF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.78
Rot. Bonds5

About 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 110459169) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID110459169
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CCCn1nc(CCc2ccc3ccccc3n2)c2c1CCNC2
InChIInChI=1S/C20H21N5/c21-11-3-13-25-20-10-12-22-14-17(20)19(24-25)9-8-16-7-6-15-4-1-2-5-18(15)23-16/h1-2,4-7,22H,3,8-10,12-14H2
InChIKeyYUUNWWWUYRQGFF-UHFFFAOYSA-N
XLogP2.78
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 110459169) is 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CCCn1nc(CCc2ccc3ccccc3n2)c2c1CCNC2.
What is the InChIKey of 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is YUUNWWWUYRQGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c21-11-3-13-25-20-10-12-22-14-17(20)19(24-25)9-8-16-7-6-15-4-1-2-5-18(15)23-16/h1-2,4-7,22H,3,8-10,12-14H2.
What are the key properties of 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 331.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-quinolin-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 110459169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).