methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate

C23H22ClN5O5 — CID 55677913

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C23H22ClN5O5/c1-34-23(31)21(18-7-2-3-8-19(18)24)26-11-13-27(14-12-26)22(30)20-9-10-28(25-20)16-5-4-6-17(15-16)29(32)33/h2-10,15,21H,11-14H2,1H3
InChIKeyOOQWLPKWDYDHMJ-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.11
Rot. Bonds6

About methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate (PubChem CID 55677913) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
PubChem CID55677913
Molecular FormulaC23H22ClN5O5
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C23H22ClN5O5/c1-34-23(31)21(18-7-2-3-8-19(18)24)26-11-13-27(14-12-26)22(30)20-9-10-28(25-20)16-5-4-6-17(15-16)29(32)33/h2-10,15,21H,11-14H2,1H3
InChIKeyOOQWLPKWDYDHMJ-UHFFFAOYSA-N
XLogP3.11
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.11
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

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
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
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 55667246
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate
CID 55491513
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 methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate (CID 55677913) is methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate?
The InChIKey is OOQWLPKWDYDHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c1-34-23(31)21(18-7-2-3-8-19(18)24)26-11-13-27(14-12-26)22(30)20-9-10-28(25-20)16-5-4-6-17(15-16)29(32)33/h2-10,15,21H,11-14H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate has a molecular weight of 483.91 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 55677913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).