ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C22H27N3O2 — CID 167337518

IUPACethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1c(C)c(C(=O)OCC)nc2c(-c3c(C)cccc3C)c(C)nn12
InChIInChI=1S/C22H27N3O2/c1-7-10-17-15(5)20(22(26)27-8-2)23-21-19(16(6)24-25(17)21)18-13(3)11-9-12-14(18)4/h9,11-12H,7-8,10H2,1-6H3
InChIKeyKCNSNSXQXRQBEW-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.76
Rot. Bonds5

About ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 167337518) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID167337518
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nameethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1c(C)c(C(=O)OCC)nc2c(-c3c(C)cccc3C)c(C)nn12
InChIInChI=1S/C22H27N3O2/c1-7-10-17-15(5)20(22(26)27-8-2)23-21-19(16(6)24-25(17)21)18-13(3)11-9-12-14(18)4/h9,11-12H,7-8,10H2,1-6H3
InChIKeyKCNSNSXQXRQBEW-UHFFFAOYSA-N
XLogP4.76
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 167337518) is ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCCc1c(C)c(C(=O)OCC)nc2c(-c3c(C)cccc3C)c(C)nn12.
What is the InChIKey of ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is KCNSNSXQXRQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-7-10-17-15(5)20(22(26)27-8-2)23-21-19(16(6)24-25(17)21)18-13(3)11-9-12-14(18)4/h9,11-12H,7-8,10H2,1-6H3.
What are the key properties of ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethylphenyl)-2,6-dimethyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 167337518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).