[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate

C29H29N3O9S — CID 4285839

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C29H29N3O9S/c1-5-38-24-17-20(18-25(39-6-2)26(24)40-7-3)29(33)41-28-27(19(4)30-31(28)21-11-9-8-10-12-21)42(36,37)23-15-13-22(14-16-23)32(34)35/h8-18H,5-7H2,1-4H3
InChIKeyBCKRTQMWCHDETR-UHFFFAOYSA-N
MW595.63 g/mol
LogP5.34
Rot. Bonds12

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

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate (PubChem CID 4285839) has the molecular formula C29H29N3O9S and a molecular weight of 595.63 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
PubChem CID4285839
Molecular FormulaC29H29N3O9S
Molecular Weight595.63 g/mol
Exact Mass595.16
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C29H29N3O9S/c1-5-38-24-17-20(18-25(39-6-2)26(24)40-7-3)29(33)41-28-27(19(4)30-31(28)21-11-9-8-10-12-21)42(36,37)23-15-13-22(14-16-23)32(34)35/h8-18H,5-7H2,1-4H3
InChIKeyBCKRTQMWCHDETR-UHFFFAOYSA-N
XLogP5.34
TPSA149.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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] (2R)-2-phenylbutanoate
CID 27620654
[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-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 5199160
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4624494
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate (CID 4285839) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The InChIKey is BCKRTQMWCHDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9S/c1-5-38-24-17-20(18-25(39-6-2)26(24)40-7-3)29(33)41-28-27(19(4)30-31(28)21-11-9-8-10-12-21)42(36,37)23-15-13-22(14-16-23)32(34)35/h8-18H,5-7H2,1-4H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate has a molecular weight of 595.63 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 4285839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).