1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone

C20H20N4O5 — CID 55557870

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C20H20N4O5/c1-13-7-17(18(25)11-22-9-15(8-21-22)24(26)27)14(2)23(13)10-16-12-28-19-5-3-4-6-20(19)29-16/h3-9,16H,10-12H2,1-2H3
InChIKeyUERCPOCJDNHCJR-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.93
Rot. Bonds6

About 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 55557870) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID55557870
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C20H20N4O5/c1-13-7-17(18(25)11-22-9-15(8-21-22)24(26)27)14(2)23(13)10-16-12-28-19-5-3-4-6-20(19)29-16/h3-9,16H,10-12H2,1-2H3
InChIKeyUERCPOCJDNHCJR-UHFFFAOYSA-N
XLogP2.93
TPSA101.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2107885
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2102276
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25391824
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401
[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909679
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 41093186
4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one
CID 8547582
4-amino-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2115588
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8828239
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 55557870) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is UERCPOCJDNHCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13-7-17(18(25)11-22-9-15(8-21-22)24(26)27)14(2)23(13)10-16-12-28-19-5-3-4-6-20(19)29-16/h3-9,16H,10-12H2,1-2H3.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 396.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 55557870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).