8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C19H19N5O3 — CID 162442084

IUPAC8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cnn3cccnc13)CCO2
InChIInChI=1S/C19H19N5O3/c1-18(2)11-19(8-13(9-20)15(18)25)12-23(6-7-27-19)17(26)14-10-22-24-5-3-4-21-16(14)24/h3-5,8,10H,6-7,11-12H2,1-2H3
InChIKeyBCCUHGKXROVTIS-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.39
Rot. Bonds1

About 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442084) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442084
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cnn3cccnc13)CCO2
InChIInChI=1S/C19H19N5O3/c1-18(2)11-19(8-13(9-20)15(18)25)12-23(6-7-27-19)17(26)14-10-22-24-5-3-4-21-16(14)24/h3-5,8,10H,6-7,11-12H2,1-2H3
InChIKeyBCCUHGKXROVTIS-UHFFFAOYSA-N
XLogP1.39
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442084) is 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cnn3cccnc13)CCO2.
What is the InChIKey of 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is BCCUHGKXROVTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-18(2)11-19(8-13(9-20)15(18)25)12-23(6-7-27-19)17(26)14-10-22-24-5-3-4-21-16(14)24/h3-5,8,10H,6-7,11-12H2,1-2H3.
What are the key properties of 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).