[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate

C24H17Cl2N3O7S — CID 5199160

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2N3O7S/c1-15-23(37(33,34)19-10-8-18(9-11-19)29(31)32)24(28(27-15)17-5-3-2-4-6-17)36-22(30)14-35-21-12-7-16(25)13-20(21)26/h2-13H,14H2,1H3
InChIKeyNCNCENHNJUPMEK-UHFFFAOYSA-N
MW562.39 g/mol
LogP5.21
Rot. Bonds8

About [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 5199160) has the molecular formula C24H17Cl2N3O7S and a molecular weight of 562.39 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID5199160
Molecular FormulaC24H17Cl2N3O7S
Molecular Weight562.39 g/mol
Exact Mass561.02
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2N3O7S/c1-15-23(37(33,34)19-10-8-18(9-11-19)29(31)32)24(28(27-15)17-5-3-2-4-6-17)36-22(30)14-35-21-12-7-16(25)13-20(21)26/h2-13H,14H2,1H3
InChIKeyNCNCENHNJUPMEK-UHFFFAOYSA-N
XLogP5.21
TPSA130.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.39
LogP ≤ 55.21
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

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
CID 27620654
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 2753876
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (CID 5199160) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is NCNCENHNJUPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O7S/c1-15-23(37(33,34)19-10-8-18(9-11-19)29(31)32)24(28(27-15)17-5-3-2-4-6-17)36-22(30)14-35-21-12-7-16(25)13-20(21)26/h2-13H,14H2,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 562.39 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 5199160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).