1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole

C17H14ClN3O4S2 — CID 4088367

IUPAC1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3
InChIKeyVCRYKKJSLYCBHY-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.45
Rot. Bonds5

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

1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (PubChem CID 4088367) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
PubChem CID4088367
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3
InChIKeyVCRYKKJSLYCBHY-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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Related Compounds

3,5-dimethyl-1-((4-nitrophenyl)sulfonyl)-4-(phenylthio)-1H-pyrazole
CID 1177216
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenylsulfonyl)-1H-pyrazole
CID 1368271
3,5-Dimethyl-1-(2-nitrobenzenesulfonyl)-4-[(4-nitrophenyl)sulfanyl]-1H-pyrazole
CID 2136475
1-(4-Chlorophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole
CID 986468
4-((4-chlorophenyl)thio)-3,5-dimethyl-1-((4-nitrophenyl)sulfonyl)-1H-pyrazole
CID 1106169
Cambridge id 6959304
CID 1326388
3,5-Dimethyl-1-(2-nitro-benzenesulfonyl)-4-phenylsulfanyl-1H-pyrazole
CID 1378218
1-(4-Chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole
CID 2820022
1-(4-Bromophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
CID 4141194
1-(4-chloro-3-nitrobenzenesulfonyl)-N,3,5-trimethyl-N-phenyl-1H-pyrazole-4-sulfonamide
CID 16300288
4-((4-chlorophenyl)thio)-1-((4-fluorophenyl)sulfonyl)-3,5-dimethyl-1H-pyrazole
CID 1191533
1-[(4-fluorophenyl)sulfonyl]-3,5-dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
CID 1348325

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (CID 4088367) is 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The InChIKey is VCRYKKJSLYCBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole 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 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is sourced from PubChem (CID 4088367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).