[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H26N4O6 — CID 7869420

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C19H26N4O6/c1-12-9-16(14(3)21(12)7-6-8-28-5)17(24)11-29-18(25)10-22-15(4)19(23(26)27)13(2)20-22/h9H,6-8,10-11H2,1-5H3
InChIKeyAOCISGVVZNVKAX-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.29
Rot. Bonds10

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869420) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869420
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C19H26N4O6/c1-12-9-16(14(3)21(12)7-6-8-28-5)17(24)11-29-18(25)10-22-15(4)19(23(26)27)13(2)20-22/h9H,6-8,10-11H2,1-5H3
InChIKeyAOCISGVVZNVKAX-UHFFFAOYSA-N
XLogP2.29
TPSA118.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804495
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261922
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322981
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869443

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869420) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is COCCCn1c(C)cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is AOCISGVVZNVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-12-9-16(14(3)21(12)7-6-8-28-5)17(24)11-29-18(25)10-22-15(4)19(23(26)27)13(2)20-22/h9H,6-8,10-11H2,1-5H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 406.44 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).