[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone

C22H21N5O7S — CID 55667246

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H21N5O7S/c28-22(19-6-7-26(23-19)16-2-1-3-17(14-16)27(29)30)24-8-10-25(11-9-24)35(31,32)18-4-5-20-21(15-18)34-13-12-33-20/h1-7,14-15H,8-13H2
InChIKeyJHTHMYWIDIXBCN-UHFFFAOYSA-N
MW499.51 g/mol
LogP1.70
Rot. Bonds5

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone (PubChem CID 55667246) has the molecular formula C22H21N5O7S and a molecular weight of 499.51 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
PubChem CID55667246
Molecular FormulaC22H21N5O7S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H21N5O7S/c28-22(19-6-7-26(23-19)16-2-1-3-17(14-16)27(29)30)24-8-10-25(11-9-24)35(31,32)18-4-5-20-21(15-18)34-13-12-33-20/h1-7,14-15H,8-13H2
InChIKeyJHTHMYWIDIXBCN-UHFFFAOYSA-N
XLogP1.70
TPSA137.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[4-(benzenesulfonyl)piperazin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 38820717
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone (CID 55667246) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The InChIKey is JHTHMYWIDIXBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7S/c28-22(19-6-7-26(23-19)16-2-1-3-17(14-16)27(29)30)24-8-10-25(11-9-24)35(31,32)18-4-5-20-21(15-18)34-13-12-33-20/h1-7,14-15H,8-13H2.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone has a molecular weight of 499.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 55667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).