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

C25H25N9O — CID 170053222

IUPAC3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C25H25N9O/c1-15-24(16(2)33(31-15)17-4-3-8-26-11-17)22-10-23(32-13-18-5-6-19(14-32)35-18)29-25-20(12-28-34(22)25)21-7-9-27-30-21/h3-4,7-12,18-19H,5-6,13-14H2,1-2H3,(H,27,30)
InChIKeyUAZUSSYGOQZXRK-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.35
Rot. Bonds4

About 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 170053222) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID170053222
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C25H25N9O/c1-15-24(16(2)33(31-15)17-4-3-8-26-11-17)22-10-23(32-13-18-5-6-19(14-32)35-18)29-25-20(12-28-34(22)25)21-7-9-27-30-21/h3-4,7-12,18-19H,5-6,13-14H2,1-2H3,(H,27,30)
InChIKeyUAZUSSYGOQZXRK-UHFFFAOYSA-N
XLogP3.35
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 170053222) is 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.
What is the InChIKey of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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 UAZUSSYGOQZXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-15-24(16(2)33(31-15)17-4-3-8-26-11-17)22-10-23(32-13-18-5-6-19(14-32)35-18)29-25-20(12-28-34(22)25)21-7-9-27-30-21/h3-4,7-12,18-19H,5-6,13-14H2,1-2H3,(H,27,30).
What are the key properties of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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-1-pyridin-3-ylpyrazol-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 467.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-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 170053222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).