3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole

C23H21N3O6S — CID 154637016

IUPAC3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H21N3O6S/c1-31-19-9-3-16(4-10-19)22-15-23(17-5-11-20(32-2)12-6-17)25(24-22)33(29,30)21-13-7-18(8-14-21)26(27)28/h3-14,23H,15H2,1-2H3
InChIKeyRKORROZOVYSAQR-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.15
Rot. Bonds7

About 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole

3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 154637016) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID154637016
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C23H21N3O6S/c1-31-19-9-3-16(4-10-19)22-15-23(17-5-11-20(32-2)12-6-17)25(24-22)33(29,30)21-13-7-18(8-14-21)26(27)28/h3-14,23H,15H2,1-2H3
InChIKeyRKORROZOVYSAQR-UHFFFAOYSA-N
XLogP4.15
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.15
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

(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5076103
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043435
N-[4-[(3R)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049255
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
N-[4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3452935
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole (CID 154637016) is 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole is COc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is RKORROZOVYSAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-31-19-9-3-16(4-10-19)22-15-23(17-5-11-20(32-2)12-6-17)25(24-22)33(29,30)21-13-7-18(8-14-21)26(27)28/h3-14,23H,15H2,1-2H3.
What are the key properties of 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole?
3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 467.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 154637016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).