3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole

C18H17N3O4S2 — CID 4110383

IUPAC3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1ccc(Sc2c(C)nn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H17N3O4S2/c1-12-8-10-15(11-9-12)26-18-13(2)19-20(14(18)3)27(24,25)17-7-5-4-6-16(17)21(22)23/h4-11H,1-3H3
InChIKeyFDISWLXZGRXZHX-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.10
Rot. Bonds5

About 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole

3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole (PubChem CID 4110383) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
PubChem CID4110383
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1ccc(Sc2c(C)nn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H17N3O4S2/c1-12-8-10-15(11-9-12)26-18-13(2)19-20(14(18)3)27(24,25)17-7-5-4-6-16(17)21(22)23/h4-11H,1-3H3
InChIKeyFDISWLXZGRXZHX-UHFFFAOYSA-N
XLogP4.10
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole (CID 4110383) is 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole is Cc1ccc(Sc2c(C)nn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The InChIKey is FDISWLXZGRXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-8-10-15(11-9-12)26-18-13(2)19-20(14(18)3)27(24,25)17-7-5-4-6-16(17)21(22)23/h4-11H,1-3H3.
What are the key properties of 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole has a molecular weight of 403.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-methylphenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 4110383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).