[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone

C28H19N3O5S — CID 13451840

IUPAC[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C28H19N3O5S/c32-27(21-12-6-2-7-13-21)25-26(20-10-4-1-5-11-20)30(22-16-18-23(19-17-22)31(33)34)29-28(25)37(35,36)24-14-8-3-9-15-24/h1-19H
InChIKeyHEEDWWCVJORCJT-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.51
Rot. Bonds7

About [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone

[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone (PubChem CID 13451840) has the molecular formula C28H19N3O5S and a molecular weight of 509.54 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
PubChem CID13451840
Molecular FormulaC28H19N3O5S
Molecular Weight509.54 g/mol
Exact Mass509.10
IUPAC Name[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C28H19N3O5S/c32-27(21-12-6-2-7-13-21)25-26(20-10-4-1-5-11-20)30(22-16-18-23(19-17-22)31(33)34)29-28(25)37(35,36)24-14-8-3-9-15-24/h1-19H
InChIKeyHEEDWWCVJORCJT-UHFFFAOYSA-N
XLogP5.51
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.51
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

ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
(4-nitrophenyl)-(1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)methanone
CID 11315417
(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 15197844
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone?
The IUPAC name of [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone (CID 13451840) is [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone is O=C(c1ccccc1)c1c(S(=O)(=O)c2ccccc2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone?
The InChIKey is HEEDWWCVJORCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O5S/c32-27(21-12-6-2-7-13-21)25-26(20-10-4-1-5-11-20)30(22-16-18-23(19-17-22)31(33)34)29-28(25)37(35,36)24-14-8-3-9-15-24/h1-19H.
What are the key properties of [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone?
[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone has a molecular weight of 509.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 13451840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).