3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C20H22N8O — CID 170053280

IUPAC3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C20H22N8O/c1-11-19(12(2)25-24-11)17-7-18(27-9-13-3-4-14(10-27)29-13)23-20-15(8-22-28(17)20)16-5-6-21-26-16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyRFRWQXDALFIREM-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.49
Rot. Bonds3

About 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 170053280) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID170053280
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C20H22N8O/c1-11-19(12(2)25-24-11)17-7-18(27-9-13-3-4-14(10-27)29-13)23-20-15(8-22-28(17)20)16-5-6-21-26-16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyRFRWQXDALFIREM-UHFFFAOYSA-N
XLogP2.49
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 170053280) is 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.
What is the InChIKey of 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is RFRWQXDALFIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O/c1-11-19(12(2)25-24-11)17-7-18(27-9-13-3-4-14(10-27)29-13)23-20-15(8-22-28(17)20)16-5-6-21-26-16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 390.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170053280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).