3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

C29H36N4O5 — CID 10142755

IUPAC3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCCCC1=NN(C)C2C(=O)N(CCOc3ccc(CC(Oc4ccccc4)C(=O)O)cc3)C(CCC)=NC12
InChIInChI=1S/C29H36N4O5/c1-4-9-23-26-27(32(3)31-23)28(34)33(25(30-26)10-5-2)17-18-37-21-15-13-20(14-16-21)19-24(29(35)36)38-22-11-7-6-8-12-22/h6-8,11-16,24,26-27H,4-5,9-10,17-19H2,1-3H3,(H,35,36)
InChIKeyIQNKFMGGZXLIKV-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.02
Rot. Bonds13

About 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid

3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 10142755) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID10142755
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCCCC1=NN(C)C2C(=O)N(CCOc3ccc(CC(Oc4ccccc4)C(=O)O)cc3)C(CCC)=NC12
InChIInChI=1S/C29H36N4O5/c1-4-9-23-26-27(32(3)31-23)28(34)33(25(30-26)10-5-2)17-18-37-21-15-13-20(14-16-21)19-24(29(35)36)38-22-11-7-6-8-12-22/h6-8,11-16,24,26-27H,4-5,9-10,17-19H2,1-3H3,(H,35,36)
InChIKeyIQNKFMGGZXLIKV-UHFFFAOYSA-N
XLogP4.02
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-ethoxy-3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]propanoic acid
CID 10183827
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (CID 10142755) is 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is CCCC1=NN(C)C2C(=O)N(CCOc3ccc(CC(Oc4ccccc4)C(=O)O)cc3)C(CCC)=NC12.
What is the InChIKey of 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is IQNKFMGGZXLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-4-9-23-26-27(32(3)31-23)28(34)33(25(30-26)10-5-2)17-18-37-21-15-13-20(14-16-21)19-24(29(35)36)38-22-11-7-6-8-12-22/h6-8,11-16,24,26-27H,4-5,9-10,17-19H2,1-3H3,(H,35,36).
What are the key properties of 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid?
3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 520.63 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 10142755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).