8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C17H22N4O2 — CID 162442286

IUPAC8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1nccc1CN1CCOC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C17H22N4O2/c1-16(2)11-17(8-13(9-18)15(16)22)12-21(6-7-23-17)10-14-4-5-19-20(14)3/h4-5,8H,6-7,10-12H2,1-3H3
InChIKeyYSVVNCLWIPILCM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.44
Rot. Bonds2

About 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442286) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442286
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1nccc1CN1CCOC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C17H22N4O2/c1-16(2)11-17(8-13(9-18)15(16)22)12-21(6-7-23-17)10-14-4-5-19-20(14)3/h4-5,8H,6-7,10-12H2,1-3H3
InChIKeyYSVVNCLWIPILCM-UHFFFAOYSA-N
XLogP1.44
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.44
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-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442286) is 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is Cn1nccc1CN1CCOC2(C=C(C#N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is YSVVNCLWIPILCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-16(2)11-17(8-13(9-18)15(16)22)12-21(6-7-23-17)10-14-4-5-19-20(14)3/h4-5,8H,6-7,10-12H2,1-3H3.
What are the key properties of 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-[(2-methylpyrazol-3-yl)methyl]-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).