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

C17H14N4O6S2 — CID 2136475

IUPAC3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O6S2/c1-11-17(28-14-9-7-13(8-10-14)20(22)23)12(2)19(18-11)29(26,27)16-6-4-3-5-15(16)21(24)25/h3-10H,1-2H3
InChIKeyPOQLBUKSSHRHPG-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.70
Rot. Bonds6

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

3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole (PubChem CID 2136475) has the molecular formula C17H14N4O6S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
PubChem CID2136475
Molecular FormulaC17H14N4O6S2
Molecular Weight434.46 g/mol
Exact Mass434.04
IUPAC Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O6S2/c1-11-17(28-14-9-7-13(8-10-14)20(22)23)12(2)19(18-11)29(26,27)16-6-4-3-5-15(16)21(24)25/h3-10H,1-2H3
InChIKeyPOQLBUKSSHRHPG-UHFFFAOYSA-N
XLogP3.70
TPSA138.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole (CID 2136475) is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole is Cc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
The InChIKey is POQLBUKSSHRHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S2/c1-11-17(28-14-9-7-13(8-10-14)20(22)23)12(2)19(18-11)29(26,27)16-6-4-3-5-15(16)21(24)25/h3-10H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole?
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole has a molecular weight of 434.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-(2-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 2136475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).