3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile

C21H24N8 — CID 53341057

IUPAC3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H24N8/c22-7-1-10-27-12-4-16(5-13-27)29-19(6-14-28-11-2-8-25-28)26-18-15-24-21-17(20(18)29)3-9-23-21/h2-3,8-9,11,15-16H,1,4-6,10,12-14H2,(H,23,24)
InChIKeyNAZZHHIADOHDRQ-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.90
Rot. Bonds6

About 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile

3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile (PubChem CID 53341057) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
PubChem CID53341057
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H24N8/c22-7-1-10-27-12-4-16(5-13-27)29-19(6-14-28-11-2-8-25-28)26-18-15-24-21-17(20(18)29)3-9-23-21/h2-3,8-9,11,15-16H,1,4-6,10,12-14H2,(H,23,24)
InChIKeyNAZZHHIADOHDRQ-UHFFFAOYSA-N
XLogP2.90
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile (CID 53341057) is 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile is N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile?
The InChIKey is NAZZHHIADOHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c22-7-1-10-27-12-4-16(5-13-27)29-19(6-14-28-11-2-8-25-28)26-18-15-24-21-17(20(18)29)3-9-23-21/h2-3,8-9,11,15-16H,1,4-6,10,12-14H2,(H,23,24).
What are the key properties of 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile?
3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile has a molecular weight of 388.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 53341057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).