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

C16H15N3O4S — CID 124741976

IUPAC(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1
InChIInChI=1S/C16H15N3O4S/c1-24(22,23)18-16(12-7-3-2-4-8-12)11-14(17-18)13-9-5-6-10-15(13)19(20)21/h2-10,16H,11H2,1H3/t16-/m1/s1
InChIKeyXBIOSFFTBSFRLN-MRXNPFEDSA-N
MW345.38 g/mol
LogP2.71
Rot. Bonds4

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

(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (PubChem CID 124741976) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
PubChem CID124741976
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1
InChIInChI=1S/C16H15N3O4S/c1-24(22,23)18-16(12-7-3-2-4-8-12)11-14(17-18)13-9-5-6-10-15(13)19(20)21/h2-10,16H,11H2,1H3/t16-/m1/s1
InChIKeyXBIOSFFTBSFRLN-MRXNPFEDSA-N
XLogP2.71
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.71
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

2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116
N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97072213
(3R)-3-(3,5-dimethoxyphenyl)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100655454
5-(2-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 119038816
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120950
6-[(3R)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 1417686
N-[2-[2-(3-fluorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038813
2-[2-(benzenesulfonyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 135971401
2-[(3R)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100660996
(3S)-3-(furan-2-yl)-5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 846208
(3S)-3-(3-chlorophenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 95975634

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The IUPAC name of (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (CID 124741976) is (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1.
What is the InChIKey of (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The InChIKey is XBIOSFFTBSFRLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-24(22,23)18-16(12-7-3-2-4-8-12)11-14(17-18)13-9-5-6-10-15(13)19(20)21/h2-10,16H,11H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole has a molecular weight of 345.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 124741976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).