[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate

C26H23N3O6S — CID 27620654

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O6S/c1-3-23(19-10-6-4-7-11-19)26(30)35-25-24(18(2)27-28(25)20-12-8-5-9-13-20)36(33,34)22-16-14-21(15-17-22)29(31)32/h4-17,23H,3H2,1-2H3/t23-/m1/s1
InChIKeyXWWXMHBPFCHTKL-HSZRJFAPSA-N
MW505.55 g/mol
LogP5.02
Rot. Bonds8

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

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate (PubChem CID 27620654) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
PubChem CID27620654
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O6S/c1-3-23(19-10-6-4-7-11-19)26(30)35-25-24(18(2)27-28(25)20-12-8-5-9-13-20)36(33,34)22-16-14-21(15-17-22)29(31)32/h4-17,23H,3H2,1-2H3/t23-/m1/s1
InChIKeyXWWXMHBPFCHTKL-HSZRJFAPSA-N
XLogP5.02
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.02
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] 3,4,5-triethoxybenzoate
CID 4285839
[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] 2-(2,4-dichlorophenoxy)acetate
CID 5199160
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate (CID 27620654) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1)c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate?
The InChIKey is XWWXMHBPFCHTKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-3-23(19-10-6-4-7-11-19)26(30)35-25-24(18(2)27-28(25)20-12-8-5-9-13-20)36(33,34)22-16-14-21(15-17-22)29(31)32/h4-17,23H,3H2,1-2H3/t23-/m1/s1.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate has a molecular weight of 505.55 g/mol, XLogP of 5.02, 8 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] (2R)-2-phenylbutanoate is sourced from PubChem (CID 27620654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).