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

C17H14ClN3O4S2 — CID 1106169

IUPAC4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-3-13(18)4-8-15)12(2)20(19-11)27(24,25)16-9-5-14(6-10-16)21(22)23/h3-10H,1-2H3
InChIKeyJFEIJZLPYJUPMQ-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.45
Rot. Bonds5

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

4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole (PubChem CID 1106169) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole
PubChem CID1106169
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-3-13(18)4-8-15)12(2)20(19-11)27(24,25)16-9-5-14(6-10-16)21(22)23/h3-10H,1-2H3
InChIKeyJFEIJZLPYJUPMQ-UHFFFAOYSA-N
XLogP4.45
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.45
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 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole (CID 1106169) is 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole is Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole?
The InChIKey is JFEIJZLPYJUPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-3-13(18)4-8-15)12(2)20(19-11)27(24,25)16-9-5-14(6-10-16)21(22)23/h3-10H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole?
4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole has a molecular weight of 423.90 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 1106169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).