3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

C21H26N6O3 — CID 67285799

IUPAC3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c2NCC2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O3/c1-28-16-8-14(9-17(29-2)19(16)30-3)18-21(24-11-13-4-6-23-7-5-13)27-20(26-18)15(10-22)12-25-27/h8-9,12-13,23-25H,4-7,11H2,1-3H3
InChIKeyAALOPENCWAWMJY-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.64
Rot. Bonds7

About 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (PubChem CID 67285799) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.

Molecular Properties

Compound Name3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
PubChem CID67285799
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c2NCC2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O3/c1-28-16-8-14(9-17(29-2)19(16)30-3)18-21(24-11-13-4-6-23-7-5-13)27-20(26-18)15(10-22)12-25-27/h8-9,12-13,23-25H,4-7,11H2,1-3H3
InChIKeyAALOPENCWAWMJY-UHFFFAOYSA-N
XLogP2.64
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The IUPAC name of 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (CID 67285799) is 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.
What is the SMILES notation for 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The canonical SMILES for 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is COc1cc(-c2nc3c(C#N)c[nH]n3c2NCC2CCNCC2)cc(OC)c1OC.
What is the InChIKey of 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The InChIKey is AALOPENCWAWMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-28-16-8-14(9-17(29-2)19(16)30-3)18-21(24-11-13-4-6-23-7-5-13)27-20(26-18)15(10-22)12-25-27/h8-9,12-13,23-25H,4-7,11H2,1-3H3.
What are the key properties of 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethylamino)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is sourced from PubChem (CID 67285799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).