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

C23H21N3O5S — CID 1121415

IUPAC(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H21N3O5S/c1-16-6-12-21(13-7-16)32(29,30)25-23(18-4-3-5-19(14-18)26(27)28)15-22(24-25)17-8-10-20(31-2)11-9-17/h3-14,23H,15H2,1-2H3/t23-/m1/s1
InChIKeyFRPOQVWFHVQOKM-HSZRJFAPSA-N
MW451.50 g/mol
LogP4.45
Rot. Bonds6

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

(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 1121415) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
PubChem CID1121415
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H21N3O5S/c1-16-6-12-21(13-7-16)32(29,30)25-23(18-4-3-5-19(14-18)26(27)28)15-22(24-25)17-8-10-20(31-2)11-9-17/h3-14,23H,15H2,1-2H3/t23-/m1/s1
InChIKeyFRPOQVWFHVQOKM-HSZRJFAPSA-N
XLogP4.45
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
CID 154637016
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120950
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 98142426
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline
CID 3121120
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole (CID 1121415) is (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole is COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is FRPOQVWFHVQOKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-16-6-12-21(13-7-16)32(29,30)25-23(18-4-3-5-19(14-18)26(27)28)15-22(24-25)17-8-10-20(31-2)11-9-17/h3-14,23H,15H2,1-2H3/t23-/m1/s1.
What are the key properties of (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 451.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 1121415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).