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

C19H21N3O4 — CID 3241323

IUPAC3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C19H21N3O4/c1-4-21-12(2)13(9-10-18(23)24)19(25)22-17(21)11-15(20-22)14-7-5-6-8-16(14)26-3/h5-8,11H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyDECKMPWAODWCFT-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.52
Rot. Bonds6

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

3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 3241323) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID3241323
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C19H21N3O4/c1-4-21-12(2)13(9-10-18(23)24)19(25)22-17(21)11-15(20-22)14-7-5-6-8-16(14)26-3/h5-8,11H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyDECKMPWAODWCFT-UHFFFAOYSA-N
XLogP2.52
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 3245427
N-[3-(diethylamino)propyl]-3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008561
Ethyl 4-{3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanamido}benzoate
CID 16008560
3-[4,5-Dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 16020052
N-[(4-Fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-A]pyrimidin-6-YL]propanamide
CID 53030555
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 6623464
4-ethyl-2-(2-methoxyphenyl)-5-methyl-6-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6623497
Methyl 4-{3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanamido}benzoate
CID 6625024
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxyphenyl)propanamide
CID 23604143
6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 23604154
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
CID 23604161
N-cyclohexyl-3-[2-(4-methoxyphenyl)-4,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53009225

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]propanoic acid?
The IUPAC name of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 3241323) is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is CCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12.
What is the InChIKey of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is DECKMPWAODWCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-21-12(2)13(9-10-18(23)24)19(25)22-17(21)11-15(20-22)14-7-5-6-8-16(14)26-3/h5-8,11H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.52, 6 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]propanoic acid is sourced from PubChem (CID 3241323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).