8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C17H20N4O3 — CID 166946066

IUPAC8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(C(=O)N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C17H20N4O3/c1-16(2)10-17(6-12(7-18)14(16)22)11-21(4-5-24-17)15(23)13-8-19-20(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyQQUWPXCHIYBGMK-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.08
Rot. Bonds1

About 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 166946066) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID166946066
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(C(=O)N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C17H20N4O3/c1-16(2)10-17(6-12(7-18)14(16)22)11-21(4-5-24-17)15(23)13-8-19-20(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyQQUWPXCHIYBGMK-UHFFFAOYSA-N
XLogP1.08
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 166946066) is 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is Cn1cc(C(=O)N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1.
What is the InChIKey of 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is QQUWPXCHIYBGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-16(2)10-17(6-12(7-18)14(16)22)11-21(4-5-24-17)15(23)13-8-19-20(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3.
What are the key properties of 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-(1-methylpyrazole-4-carbonyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 166946066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).