4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid

C22H26N4O5 — CID 135744699

IUPAC4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid
SMILESCCCOc1ccc(C(C)=O)cc1-c1nc2c(CC)nn(CCCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O5/c1-4-11-31-17-9-8-14(13(3)27)12-15(17)21-23-19-16(5-2)25-26(10-6-7-18(28)29)20(19)22(30)24-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29)(H,23,24,30)
InChIKeyDKFWWBMDFDSJMI-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.21
Rot. Bonds10

About 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid

4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid (PubChem CID 135744699) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid
PubChem CID135744699
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid
SMILESCCCOc1ccc(C(C)=O)cc1-c1nc2c(CC)nn(CCCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O5/c1-4-11-31-17-9-8-14(13(3)27)12-15(17)21-23-19-16(5-2)25-26(10-6-7-18(28)29)20(19)22(30)24-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29)(H,23,24,30)
InChIKeyDKFWWBMDFDSJMI-UHFFFAOYSA-N
XLogP3.21
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135837636
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066
5-[2-ethoxy-5-(2-morpholin-4-ylacetyl)phenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135721192
methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
CID 141301219

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid?
The IUPAC name of 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid (CID 135744699) is 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid is CCCOc1ccc(C(C)=O)cc1-c1nc2c(CC)nn(CCCC(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid?
The InChIKey is DKFWWBMDFDSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-11-31-17-9-8-14(13(3)27)12-15(17)21-23-19-16(5-2)25-26(10-6-7-18(28)29)20(19)22(30)24-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29)(H,23,24,30).
What are the key properties of 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid?
4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 135744699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).