5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H21N5O2 — CID 167880862

About 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167880862) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 167880862
• Molecular Formula: C17H21N5O2
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.17
• IUPAC Name: 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC1COC2(CCCC2)CN1Cc1cc(=O)n2[nH]cc(C#N)c2n1
• InChI: InChI=1S/C17H21N5O2/c1-12-10-24-17(4-2-3-5-17)11-21(12)9-14-6-15(23)22-16(20-14)13(7-18)8-19-22/h6,8,12,19H,2-5,9-11H2,1H3
• InChIKey: YJSNNJVHRVAHKP-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The IUPAC name of 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167880862) is 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

What is the SMILES notation for 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The canonical SMILES for 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC1COC2(CCCC2)CN1Cc1cc(=O)n2[nH]cc(C#N)c2n1.

What is the InChIKey of 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The InChIKey is YJSNNJVHRVAHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-10-24-17(4-2-3-5-17)11-21(12)9-14-6-15(23)22-16(20-14)13(7-18)8-19-22/h6,8,12,19H,2-5,9-11H2,1H3.

What are the key properties of 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).