(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

C21H17N3O4S — CID 7120950

IUPAC(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3O4S/c25-24(26)18-11-7-10-17(14-18)21-15-20(16-8-3-1-4-9-16)22-23(21)29(27,28)19-12-5-2-6-13-19/h1-14,21H,15H2/t21-/m1/s1
InChIKeyHPEIDLICKXEPBQ-OAQYLSRUSA-N
MW407.45 g/mol
LogP4.13
Rot. Bonds5

About (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (PubChem CID 7120950) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
PubChem CID7120950
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3O4S/c25-24(26)18-11-7-10-17(14-18)21-15-20(16-8-3-1-4-9-16)22-23(21)29(27,28)19-12-5-2-6-13-19/h1-14,21H,15H2/t21-/m1/s1
InChIKeyHPEIDLICKXEPBQ-OAQYLSRUSA-N
XLogP4.13
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415
N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140
N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 98142426
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
6-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 17497982
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7385749
N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3488456
N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043461
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The IUPAC name of (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (CID 7120950) is (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The InChIKey is HPEIDLICKXEPBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-24(26)18-11-7-10-17(14-18)21-15-20(16-8-3-1-4-9-16)22-23(21)29(27,28)19-12-5-2-6-13-19/h1-14,21H,15H2/t21-/m1/s1.
What are the key properties of (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole has a molecular weight of 407.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 7120950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).