(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C24H23N9O — CID 170053277

IUPAC(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nn(-c2cccnc2)c(C)c1-c1cc(N2C[C@H]3C[C@@H]2CO3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C24H23N9O/c1-14-23(15(2)32(30-14)16-4-3-6-25-10-16)21-9-22(31-12-18-8-17(31)13-34-18)28-24-19(11-27-33(21)24)20-5-7-26-29-20/h3-7,9-11,17-18H,8,12-13H2,1-2H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyBJVSBUSOKRSWTE-QZTJIDSGSA-N
MW453.51 g/mol
LogP2.96
Rot. Bonds4

About (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 170053277) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID170053277
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nn(-c2cccnc2)c(C)c1-c1cc(N2C[C@H]3C[C@@H]2CO3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C24H23N9O/c1-14-23(15(2)32(30-14)16-4-3-6-25-10-16)21-9-22(31-12-18-8-17(31)13-34-18)28-24-19(11-27-33(21)24)20-5-7-26-29-20/h3-7,9-11,17-18H,8,12-13H2,1-2H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyBJVSBUSOKRSWTE-QZTJIDSGSA-N
XLogP2.96
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 170053277) is (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2C[C@H]3C[C@@H]2CO3)nc2c(-c3ccn[nH]3)cnn12.
What is the InChIKey of (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is BJVSBUSOKRSWTE-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H23N9O/c1-14-23(15(2)32(30-14)16-4-3-6-25-10-16)21-9-22(31-12-18-8-17(31)13-34-18)28-24-19(11-27-33(21)24)20-5-7-26-29-20/h3-7,9-11,17-18H,8,12-13H2,1-2H3,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 453.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170053277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).