3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole

C22H17N3O4S2 — CID 23940510

IUPAC3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C22H17N3O4S2/c1-16-22(30-19-10-6-3-7-11-19)21(17-8-4-2-5-9-17)24(23-16)31(28,29)20-14-12-18(13-15-20)25(26)27/h2-15H,1H3
InChIKeyRKHSVKMTCJEMOZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.15
Rot. Bonds6

About 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole

3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole (PubChem CID 23940510) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole
PubChem CID23940510
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C22H17N3O4S2/c1-16-22(30-19-10-6-3-7-11-19)21(17-8-4-2-5-9-17)24(23-16)31(28,29)20-14-12-18(13-15-20)25(26)27/h2-15H,1H3
InChIKeyRKHSVKMTCJEMOZ-UHFFFAOYSA-N
XLogP5.15
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.15
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

4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole
CID 980507
1,4-bis[(4-fluorophenyl)sulfonyl]-3-methyl-5-phenylpyrazole
CID 163303734
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
CID 1184193
(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 3883936
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole (CID 23940510) is 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1Sc1ccccc1.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole?
The InChIKey is RKHSVKMTCJEMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-16-22(30-19-10-6-3-7-11-19)21(17-8-4-2-5-9-17)24(23-16)31(28,29)20-14-12-18(13-15-20)25(26)27/h2-15H,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole?
3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole has a molecular weight of 451.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)sulfonyl-5-phenyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 23940510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).