3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide

C22H28N4O3 — CID 23604161

IUPAC3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIInChI=1S/C22H28N4O3/c1-5-13-23-20(27)12-11-16-15(3)25(6-2)21-14-18(24-26(21)22(16)28)17-9-7-8-10-19(17)29-4/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27)
InChIKeyKJHOIVWEILYFDA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.96
Rot. Bonds8

About 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide

3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide (PubChem CID 23604161) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
PubChem CID23604161
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIInChI=1S/C22H28N4O3/c1-5-13-23-20(27)12-11-16-15(3)25(6-2)21-14-18(24-26(21)22(16)28)17-9-7-8-10-19(17)29-4/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27)
InChIKeyKJHOIVWEILYFDA-UHFFFAOYSA-N
XLogP2.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide?
The IUPAC name of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide (CID 23604161) is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide.
What is the SMILES notation for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide?
The canonical SMILES for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide is CCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O.
What is the InChIKey of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide?
The InChIKey is KJHOIVWEILYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-13-23-20(27)12-11-16-15(3)25(6-2)21-14-18(24-26(21)22(16)28)17-9-7-8-10-19(17)29-4/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27).
What are the key properties of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide?
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide has a molecular weight of 396.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide is sourced from PubChem (CID 23604161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).