N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide

C22H26N7O4S+ — CID 78214042

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
SMILESCC[N+]1=C(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H25N7O4S/c1-6-28-17-18(25(3)22(33)26(4)20(17)32)24-21(28)34-12-15(30)23-16-13(2)27(5)29(19(16)31)14-10-8-7-9-11-14/h7-11,17H,6,12H2,1-5H3/p+1
InChIKeyJKWCIKWXIPGODX-UHFFFAOYSA-O
MW484.56 g/mol
LogP0.85
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide (PubChem CID 78214042) has the molecular formula C22H26N7O4S+ and a molecular weight of 484.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
PubChem CID78214042
Molecular FormulaC22H26N7O4S+
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
SMILESCC[N+]1=C(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H25N7O4S/c1-6-28-17-18(25(3)22(33)26(4)20(17)32)24-21(28)34-12-15(30)23-16-13(2)27(5)29(19(16)31)14-10-8-7-9-11-14/h7-11,17H,6,12H2,1-5H3/p+1
InChIKeyJKWCIKWXIPGODX-UHFFFAOYSA-O
XLogP0.85
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3326731
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CID 78304276
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135963883
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611356
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 985820
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19726752
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062
2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 6372615
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729856

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide (CID 78214042) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide is CC[N+]1=C(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
The InChIKey is JKWCIKWXIPGODX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N7O4S/c1-6-28-17-18(25(3)22(33)26(4)20(17)32)24-21(28)34-12-15(30)23-16-13(2)27(5)29(19(16)31)14-10-8-7-9-11-14/h7-11,17H,6,12H2,1-5H3/p+1.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide has a molecular weight of 484.56 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 78214042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).