3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole

C17H15N3O4S2 — CID 1177216

IUPAC3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15N3O4S2/c1-12-17(25-15-6-4-3-5-7-15)13(2)19(18-12)26(23,24)16-10-8-14(9-11-16)20(21)22/h3-11H,1-2H3
InChIKeyQWGIQOFCEZDGQR-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.80
Rot. Bonds5

About 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole

3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole (PubChem CID 1177216) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole
PubChem CID1177216
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15N3O4S2/c1-12-17(25-15-6-4-3-5-7-15)13(2)19(18-12)26(23,24)16-10-8-14(9-11-16)20(21)22/h3-11H,1-2H3
InChIKeyQWGIQOFCEZDGQR-UHFFFAOYSA-N
XLogP3.80
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.80
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-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole?
The IUPAC name of 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole (CID 1177216) is 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole?
The InChIKey is QWGIQOFCEZDGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-12-17(25-15-6-4-3-5-7-15)13(2)19(18-12)26(23,24)16-10-8-14(9-11-16)20(21)22/h3-11H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole?
3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole has a molecular weight of 389.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 1177216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).