(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole

C21H24N2O2S — CID 138980794

IUPAC(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
SMILESC=C(C)[C@@]1(C)CC(Cc2ccccc2)=NN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O2S/c1-16(2)21(4)15-19(14-18-8-6-5-7-9-18)22-23(21)26(24,25)20-12-10-17(3)11-13-20/h5-13H,1,14-15H2,2-4H3/t21-/m1/s1
InChIKeyMLPXPGWSRFOVMG-OAQYLSRUSA-N
MW368.50 g/mol
LogP4.32
Rot. Bonds5

About (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole

(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole (PubChem CID 138980794) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole.

Molecular Properties

Compound Name(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
PubChem CID138980794
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
SMILESC=C(C)[C@@]1(C)CC(Cc2ccccc2)=NN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O2S/c1-16(2)21(4)15-19(14-18-8-6-5-7-9-18)22-23(21)26(24,25)20-12-10-17(3)11-13-20/h5-13H,1,14-15H2,2-4H3/t21-/m1/s1
InChIKeyMLPXPGWSRFOVMG-OAQYLSRUSA-N
XLogP4.32
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-(furan-2-yl)-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
CID 138980793
2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101486933
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203
3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 134942159
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
CID 102456735
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane
CID 134956490
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821

Frequently Asked Questions

What is the IUPAC name of (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole?
The IUPAC name of (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole (CID 138980794) is (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole.
What is the SMILES notation for (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole?
The canonical SMILES for (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole is C=C(C)[C@@]1(C)CC(Cc2ccccc2)=NN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole?
The InChIKey is MLPXPGWSRFOVMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-16(2)21(4)15-19(14-18-8-6-5-7-9-18)22-23(21)26(24,25)20-12-10-17(3)11-13-20/h5-13H,1,14-15H2,2-4H3/t21-/m1/s1.
What are the key properties of (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole?
(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole has a molecular weight of 368.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole is sourced from PubChem (CID 138980794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).