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

C16H20N4O2 — CID 175904219

IUPAC2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(N2CC(C)(C)OC3(C=C(C#N)C(=O)CC3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-15(2)10-20(13-8-18-19(3)9-13)11-16(22-15)5-4-14(21)12(6-16)7-17/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyBNHQHYFSKHEPCU-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.59
Rot. Bonds1

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

2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 175904219) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID175904219
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(N2CC(C)(C)OC3(C=C(C#N)C(=O)CC3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-15(2)10-20(13-8-18-19(3)9-13)11-16(22-15)5-4-14(21)12(6-16)7-17/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyBNHQHYFSKHEPCU-UHFFFAOYSA-N
XLogP1.59
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 175904219) is 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is Cn1cc(N2CC(C)(C)OC3(C=C(C#N)C(=O)CC3)C2)cn1.
What is the InChIKey of 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is BNHQHYFSKHEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-15(2)10-20(13-8-18-19(3)9-13)11-16(22-15)5-4-14(21)12(6-16)7-17/h6,8-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 175904219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).