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

C25H21N3O6S — CID 27537498

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O6S/c1-17-7-6-8-19(15-17)16-23(29)34-25-24(18(2)26-27(25)20-9-4-3-5-10-20)35(32,33)22-13-11-21(12-14-22)28(30)31/h3-15H,16H2,1-2H3
InChIKeyPDJCWDZTJDXCSZ-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.38
Rot. Bonds7

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

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate (PubChem CID 27537498) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
PubChem CID27537498
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O6S/c1-17-7-6-8-19(15-17)16-23(29)34-25-24(18(2)26-27(25)20-9-4-3-5-10-20)35(32,33)22-13-11-21(12-14-22)28(30)31/h3-15H,16H2,1-2H3
InChIKeyPDJCWDZTJDXCSZ-UHFFFAOYSA-N
XLogP4.38
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.38
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

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 5199160
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
CID 5063885
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
CID 27620654
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
CID 3632887

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate (CID 27537498) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate is Cc1cccc(CC(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate?
The InChIKey is PDJCWDZTJDXCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-17-7-6-8-19(15-17)16-23(29)34-25-24(18(2)26-27(25)20-9-4-3-5-10-20)35(32,33)22-13-11-21(12-14-22)28(30)31/h3-15H,16H2,1-2H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate has a molecular weight of 491.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate is sourced from PubChem (CID 27537498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).