[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate

C25H21N3O4S — CID 3420914

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-12-14-20(15-13-16)33-23-18(3)26-27(19-8-5-4-6-9-19)24(23)32-25(29)21-10-7-11-22(17(21)2)28(30)31/h4-15H,1-3H3
InChIKeyOLYUZYDJLGTWLD-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.08
Rot. Bonds6

About [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate (PubChem CID 3420914) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
PubChem CID3420914
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H21N3O4S/c1-16-12-14-20(15-13-16)33-23-18(3)26-27(19-8-5-4-6-9-19)24(23)32-25(29)21-10-7-11-22(17(21)2)28(30)31/h4-15H,1-3H3
InChIKeyOLYUZYDJLGTWLD-UHFFFAOYSA-N
XLogP6.08
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-iodobenzoate
CID 3633412
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
CID 4188596
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate (CID 3420914) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is OLYUZYDJLGTWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-12-14-20(15-13-16)33-23-18(3)26-27(19-8-5-4-6-9-19)24(23)32-25(29)21-10-7-11-22(17(21)2)28(30)31/h4-15H,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 459.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 3420914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).