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

C24H19N3O4S — CID 4100724

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-8-14-21(15-9-16)32-22-17(2)25-26(19-6-4-3-5-7-19)23(22)31-24(28)18-10-12-20(13-11-18)27(29)30/h3-15H,1-2H3
InChIKeyHQNSDQCXRQUULZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.77
Rot. Bonds6

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate (PubChem CID 4100724) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
PubChem CID4100724
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-8-14-21(15-9-16)32-22-17(2)25-26(19-6-4-3-5-7-19)23(22)31-24(28)18-10-12-20(13-11-18)27(29)30/h3-15H,1-2H3
InChIKeyHQNSDQCXRQUULZ-UHFFFAOYSA-N
XLogP5.77
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.77
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] 2-methyl-3-nitrobenzoate
CID 3420914
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
CID 4188596
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
CID 70676530
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate
CID 135029561

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate (CID 4100724) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate?
The InChIKey is HQNSDQCXRQUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-16-8-14-21(15-9-16)32-22-17(2)25-26(19-6-4-3-5-7-19)23(22)31-24(28)18-10-12-20(13-11-18)27(29)30/h3-15H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate has a molecular weight of 445.50 g/mol, XLogP of 5.77, 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] 4-nitrobenzoate is sourced from PubChem (CID 4100724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).