6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

C17H25N7O2 — CID 70786975

IUPAC6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=C(c1cn(CCC2CCCCN2)nn1)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C17H25N7O2/c25-16-13-5-8-23(9-6-14(13)19-21-16)17(26)15-11-24(22-20-15)10-4-12-3-1-2-7-18-12/h11-12,18H,1-10H2,(H2,19,21,25)
InChIKeyQAEXGNIYMOCZIC-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.07
Rot. Bonds4

About 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 70786975) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID70786975
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=C(c1cn(CCC2CCCCN2)nn1)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C17H25N7O2/c25-16-13-5-8-23(9-6-14(13)19-21-16)17(26)15-11-24(22-20-15)10-4-12-3-1-2-7-18-12/h11-12,18H,1-10H2,(H2,19,21,25)
InChIKeyQAEXGNIYMOCZIC-UHFFFAOYSA-N
XLogP0.07
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 70786975) is 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is O=C(c1cn(CCC2CCCCN2)nn1)N1CCc2[nH][nH]c(=O)c2CC1.
What is the InChIKey of 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is QAEXGNIYMOCZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c25-16-13-5-8-23(9-6-14(13)19-21-16)17(26)15-11-24(22-20-15)10-4-12-3-1-2-7-18-12/h11-12,18H,1-10H2,(H2,19,21,25).
What are the key properties of 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 359.43 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 70786975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).