N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide

C23H26N5O5+ — CID 75973772

IUPACN-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[N+]2=C3C(C)=NN(CC)C3C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C23H25N5O5/c1-4-28-21-20(15(3)25-28)26(23(31)27(22(21)30)13-18-7-6-12-33-18)14-19(29)24-16-8-10-17(11-9-16)32-5-2/h6-12,21H,4-5,13-14H2,1-3H3/p+1
InChIKeyHHNAATGLIHJVHN-UHFFFAOYSA-O
MW452.49 g/mol
LogP2.31
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide (PubChem CID 75973772) has the molecular formula C23H26N5O5+ and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide
PubChem CID75973772
Molecular FormulaC23H26N5O5+
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC NameN-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[N+]2=C3C(C)=NN(CC)C3C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C23H25N5O5/c1-4-28-21-20(15(3)25-28)26(23(31)27(22(21)30)13-18-7-6-12-33-18)14-19(29)24-16-8-10-17(11-9-16)32-5-2/h6-12,21H,4-5,13-14H2,1-3H3/p+1
InChIKeyHHNAATGLIHJVHN-UHFFFAOYSA-O
XLogP2.31
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841127
N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73219732
[2-(4-ethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333787
N-(4-ethoxyphenyl)-2-[3-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 17118474
N-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-yl)propanamide
CID 26242410
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025706
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
N-(4-ethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 18591293
N'-(4-ethoxyphenyl)-N-[2-(furan-2-yl)ethyl]oxamide
CID 7584904
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
N-(4-ethoxyphenyl)-2-[(4S)-4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92785323
2-[2-(2-ethoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 42990957

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide (CID 75973772) is N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide is CCOc1ccc(NC(=O)C[N+]2=C3C(C)=NN(CC)C3C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide?
The InChIKey is HHNAATGLIHJVHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O5/c1-4-28-21-20(15(3)25-28)26(23(31)27(22(21)30)13-18-7-6-12-33-18)14-19(29)24-16-8-10-17(11-9-16)32-5-2/h6-12,21H,4-5,13-14H2,1-3H3/p+1.
What are the key properties of N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide is sourced from PubChem (CID 75973772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).