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

C23H30N6O4 — CID 136645436

IUPAC1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H30N6O4/c1-4-6-17-19-20(28(3)26-17)23(31)25-21(24-19)16-13-15(7-8-18(16)33-5-2)29-11-9-14(10-12-29)22(30)27-32/h7-8,13-14,32H,4-6,9-12H2,1-3H3,(H,27,30)(H,24,25,31)
InChIKeyMJTPMHFMIZNDEU-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.40
Rot. Bonds7

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

1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 136645436) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide
PubChem CID136645436
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H30N6O4/c1-4-6-17-19-20(28(3)26-17)23(31)25-21(24-19)16-13-15(7-8-18(16)33-5-2)29-11-9-14(10-12-29)22(30)27-32/h7-8,13-14,32H,4-6,9-12H2,1-3H3,(H,27,30)(H,24,25,31)
InChIKeyMJTPMHFMIZNDEU-UHFFFAOYSA-N
XLogP2.40
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sildenafil
CID 135398744
Desmethylsildenafil
CID 135455980
Gendenafil
CID 135559102
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Lodenafil
CID 135452901
Acetildenafil
CID 135566112
Homosildenafil
CID 135565273
Morpholinoacetildenafil
CID 135487662
1-Ethyl-3-methyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135513951
N-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135536802
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide (CID 136645436) is 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12.
What is the InChIKey of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide?
The InChIKey is MJTPMHFMIZNDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-6-17-19-20(28(3)26-17)23(31)25-21(24-19)16-13-15(7-8-18(16)33-5-2)29-11-9-14(10-12-29)22(30)27-32/h7-8,13-14,32H,4-6,9-12H2,1-3H3,(H,27,30)(H,24,25,31).
What are the key properties of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide?
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 136645436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).