5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H26N4O4 — CID 98139087

IUPAC5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@@H](c2cc(=O)n3[nH]c(COC)c(-c4ccc(C)cc4)c3n2)CC1=O
InChIInChI=1S/C22H26N4O4/c1-14-4-6-15(7-5-14)21-18(13-30-3)24-26-20(28)11-17(23-22(21)26)16-10-19(27)25(12-16)8-9-29-2/h4-7,11,16,24H,8-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyIMYSIBHRTATXJF-INIZCTEOSA-N
MW410.47 g/mol
LogP2.11
Rot. Bonds7

About 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98139087) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98139087
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@@H](c2cc(=O)n3[nH]c(COC)c(-c4ccc(C)cc4)c3n2)CC1=O
InChIInChI=1S/C22H26N4O4/c1-14-4-6-15(7-5-14)21-18(13-30-3)24-26-20(28)11-17(23-22(21)26)16-10-19(27)25(12-16)8-9-29-2/h4-7,11,16,24H,8-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyIMYSIBHRTATXJF-INIZCTEOSA-N
XLogP2.11
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98139087) is 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCN1C[C@@H](c2cc(=O)n3[nH]c(COC)c(-c4ccc(C)cc4)c3n2)CC1=O.
What is the InChIKey of 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IMYSIBHRTATXJF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14-4-6-15(7-5-14)21-18(13-30-3)24-26-20(28)11-17(23-22(21)26)16-10-19(27)25(12-16)8-9-29-2/h4-7,11,16,24H,8-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 410.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(methoxymethyl)-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98139087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).