5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine

C23H33Cl2N3 — CID 134320105

IUPAC5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2c(C3CCCCCCC3)c(C3CCCCCCC3)nn2c1Cl
InChIInChI=1S/C23H33Cl2N3/c1-16-21(24)26-23-19(17-12-8-4-2-5-9-13-17)20(27-28(23)22(16)25)18-14-10-6-3-7-11-15-18/h17-18H,2-15H2,1H3
InChIKeyPZOLVISLBOWKSF-UHFFFAOYSA-N
MW422.44 g/mol
LogP8.00
Rot. Bonds2

About 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine

5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 134320105) has the molecular formula C23H33Cl2N3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine
PubChem CID134320105
Molecular FormulaC23H33Cl2N3
Molecular Weight422.44 g/mol
Exact Mass421.21
IUPAC Name5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2c(C3CCCCCCC3)c(C3CCCCCCC3)nn2c1Cl
InChIInChI=1S/C23H33Cl2N3/c1-16-21(24)26-23-19(17-12-8-4-2-5-9-13-17)20(27-28(23)22(16)25)18-14-10-6-3-7-11-15-18/h17-18H,2-15H2,1H3
InChIKeyPZOLVISLBOWKSF-UHFFFAOYSA-N
XLogP8.00
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine (CID 134320105) is 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2c(C3CCCCCCC3)c(C3CCCCCCC3)nn2c1Cl.
What is the InChIKey of 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PZOLVISLBOWKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2N3/c1-16-21(24)26-23-19(17-12-8-4-2-5-9-13-17)20(27-28(23)22(16)25)18-14-10-6-3-7-11-15-18/h17-18H,2-15H2,1H3.
What are the key properties of 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine?
5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 422.44 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2,3-di(cyclooctyl)-6-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134320105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).