[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone

C20H18ClN5O5S — CID 39928572

IUPAC[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H18ClN5O5S/c21-17-6-1-2-7-19(17)32(30,31)24-12-10-23(11-13-24)20(27)18-8-9-25(22-18)15-4-3-5-16(14-15)26(28)29/h1-9,14H,10-13H2
InChIKeyCVUCIEPEMXUNFJ-UHFFFAOYSA-N
MW475.91 g/mol
LogP2.58
Rot. Bonds5

About [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone (PubChem CID 39928572) has the molecular formula C20H18ClN5O5S and a molecular weight of 475.91 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
PubChem CID39928572
Molecular FormulaC20H18ClN5O5S
Molecular Weight475.91 g/mol
Exact Mass475.07
IUPAC Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H18ClN5O5S/c21-17-6-1-2-7-19(17)32(30,31)24-12-10-23(11-13-24)20(27)18-8-9-25(22-18)15-4-3-5-16(14-15)26(28)29/h1-9,14H,10-13H2
InChIKeyCVUCIEPEMXUNFJ-UHFFFAOYSA-N
XLogP2.58
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 55667246
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353997
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
[4-(benzenesulfonyl)piperazin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 38820717
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 75400922

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone (CID 39928572) is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
The InChIKey is CVUCIEPEMXUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5S/c21-17-6-1-2-7-19(17)32(30,31)24-12-10-23(11-13-24)20(27)18-8-9-25(22-18)15-4-3-5-16(14-15)26(28)29/h1-9,14H,10-13H2.
What are the key properties of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone?
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone has a molecular weight of 475.91 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 39928572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).