3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine

C25H27N5O2 — CID 130188353

IUPAC3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)c1OC
InChIInChI=1S/C25H27N5O2/c1-17-12-19(13-23(31-2)24(17)32-3)22-15-28-30-16-20(14-27-25(22)30)18-4-6-21(7-5-18)29-10-8-26-9-11-29/h4-7,12-16,26H,8-11H2,1-3H3
InChIKeyNQHVYDDODZOHND-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.80
Rot. Bonds5

About 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine

3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 130188353) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID130188353
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)c1OC
InChIInChI=1S/C25H27N5O2/c1-17-12-19(13-23(31-2)24(17)32-3)22-15-28-30-16-20(14-27-25(22)30)18-4-6-21(7-5-18)29-10-8-26-9-11-29/h4-7,12-16,26H,8-11H2,1-3H3
InChIKeyNQHVYDDODZOHND-UHFFFAOYSA-N
XLogP3.80
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine (CID 130188353) is 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine is COc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NQHVYDDODZOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-12-19(13-23(31-2)24(17)32-3)22-15-28-30-16-20(14-27-25(22)30)18-4-6-21(7-5-18)29-10-8-26-9-11-29/h4-7,12-16,26H,8-11H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 429.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 130188353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).