3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine

C27H23N3O2 — CID 15991497

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC
InChIInChI=1S/C27H23N3O2/c1-18-26(21-14-15-24(31-2)25(16-21)32-3)27-28-22(19-10-6-4-7-11-19)17-23(30(27)29-18)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyDGIUJNYNMXRRMW-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.06
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine

3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 15991497) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
PubChem CID15991497
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC
InChIInChI=1S/C27H23N3O2/c1-18-26(21-14-15-24(31-2)25(16-21)32-3)27-28-22(19-10-6-4-7-11-19)17-23(30(27)29-18)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyDGIUJNYNMXRRMW-UHFFFAOYSA-N
XLogP6.06
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine (CID 15991497) is 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is DGIUJNYNMXRRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-18-26(21-14-15-24(31-2)25(16-21)32-3)27-28-22(19-10-6-4-7-11-19)17-23(30(27)29-18)20-12-8-5-9-13-20/h4-17H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 421.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15991497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).