(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

C25H36N4O5 — CID 10183827

IUPAC(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
SMILESCCCC1=NN(C)C2C(=O)N(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)C(CCC)=NC12
InChIInChI=1S/C25H36N4O5/c1-5-8-19-22-23(28(4)27-19)24(30)29(21(26-22)9-6-2)14-15-34-18-12-10-17(11-13-18)16-20(25(31)32)33-7-3/h10-13,20,22-23H,5-9,14-16H2,1-4H3,(H,31,32)/t20-,22?,23?/m0/s1
InChIKeyTZFMRISNGZXRAT-RBKXMNCYSA-N
MW472.59 g/mol
LogP2.98
Rot. Bonds13

About (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

(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 (PubChem CID 10183827) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10183827
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name(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
SMILESCCCC1=NN(C)C2C(=O)N(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)C(CCC)=NC12
InChIInChI=1S/C25H36N4O5/c1-5-8-19-22-23(28(4)27-19)24(30)29(21(26-22)9-6-2)14-15-34-18-12-10-17(11-13-18)16-20(25(31)32)33-7-3/h10-13,20,22-23H,5-9,14-16H2,1-4H3,(H,31,32)/t20-,22?,23?/m0/s1
InChIKeyTZFMRISNGZXRAT-RBKXMNCYSA-N
XLogP2.98
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-4-(4-propylphenoxy)butanoic acid
CID 63075186
calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10227805
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1=NN(C)C2C(=O)N(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)C(CCC)=NC12.
What is the InChIKey of (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?
The InChIKey is TZFMRISNGZXRAT-RBKXMNCYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-5-8-19-22-23(28(4)27-19)24(30)29(21(26-22)9-6-2)14-15-34-18-12-10-17(11-13-18)16-20(25(31)32)33-7-3/h10-13,20,22-23H,5-9,14-16H2,1-4H3,(H,31,32)/t20-,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.59 g/mol, XLogP of 2.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).