2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide

C25H27N5O4 — CID 136645444

IUPAC2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H27N5O4/c1-4-6-19-22-23(30(3)28-19)25(32)27-24(26-22)18-14-17(11-12-20(18)34-5-2)16-9-7-15(8-10-16)13-21(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,26,27,32)
InChIKeyDJXOHGHNFUBOFM-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.39
Rot. Bonds8

About 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide

2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide (PubChem CID 136645444) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide
PubChem CID136645444
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H27N5O4/c1-4-6-19-22-23(30(3)28-19)25(32)27-24(26-22)18-14-17(11-12-20(18)34-5-2)16-9-7-15(8-10-16)13-21(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,26,27,32)
InChIKeyDJXOHGHNFUBOFM-UHFFFAOYSA-N
XLogP3.39
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Gendenafil
CID 135559102
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Acetildenafil
CID 135566112
Morpholinoacetildenafil
CID 135487662
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxybenzamide
CID 136645438
(E)-3-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]-N-hydroxyprop-2-enamide
CID 136645457
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide
CID 136985288
5-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135433645
3-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
CID 136286747
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxybenzamide
CID 136286761
trans CM-414
CID 136299192
2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
CID 136645392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide (CID 136645444) is 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(CC(=O)NO)cc4)ccc3OCC)nc12.
What is the InChIKey of 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide?
The InChIKey is DJXOHGHNFUBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-6-19-22-23(30(3)28-19)25(32)27-24(26-22)18-14-17(11-12-20(18)34-5-2)16-9-7-15(8-10-16)13-21(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,26,27,32).
What are the key properties of 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide?
2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide has a molecular weight of 461.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide is sourced from PubChem (CID 136645444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).