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

C25H27N5O5 — CID 136645410

IUPAC4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H27N5O5/c1-4-6-19-21-22(30(3)28-19)25(32)27-23(26-21)18-13-17(11-12-20(18)34-5-2)35-14-15-7-9-16(10-8-15)24(31)29-33/h7-13,33H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,32)
InChIKeyQMEBYZXYUDTQFQ-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.37
Rot. Bonds9

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

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide (PubChem CID 136645410) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide
PubChem CID136645410
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C25H27N5O5/c1-4-6-19-21-22(30(3)28-19)25(32)27-23(26-21)18-13-17(11-12-20(18)34-5-2)35-14-15-7-9-16(10-8-15)24(31)29-33/h7-13,33H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,32)
InChIKeyQMEBYZXYUDTQFQ-UHFFFAOYSA-N
XLogP3.37
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 137300710
5-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135433645
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
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohexane-1-carboxamide
CID 136645396

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide (CID 136645410) is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12.
What is the InChIKey of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide?
The InChIKey is QMEBYZXYUDTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-4-6-19-21-22(30(3)28-19)25(32)27-23(26-21)18-13-17(11-12-20(18)34-5-2)35-14-15-7-9-16(10-8-15)24(31)29-33/h7-13,33H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,32).
What are the key properties of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide?
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide has a molecular weight of 477.52 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 136645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).