(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole

C19H18N2O4S — CID 52764218

IUPAC(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-26(22,23)21-16(9-7-14-5-3-2-4-6-14)12-17(20-21)15-8-10-18-19(11-15)25-13-24-18/h2-11,16H,12-13H2,1H3/b9-7+/t16-/m1/s1
InChIKeyJJEWJJUYLVOENJ-MNDMWVCDSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds4

About (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole

(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole (PubChem CID 52764218) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
PubChem CID52764218
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-26(22,23)21-16(9-7-14-5-3-2-4-6-14)12-17(20-21)15-8-10-18-19(11-15)25-13-24-18/h2-11,16H,12-13H2,1H3/b9-7+/t16-/m1/s1
InChIKeyJJEWJJUYLVOENJ-MNDMWVCDSA-N
XLogP2.87
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole with MolForge

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Related Compounds

2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100660582
(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 7480712
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 71820914
(Z)-4-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 96563679
2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine
CID 1026072

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole (CID 52764218) is (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole?
The InChIKey is JJEWJJUYLVOENJ-MNDMWVCDSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-26(22,23)21-16(9-7-14-5-3-2-4-6-14)12-17(20-21)15-8-10-18-19(11-15)25-13-24-18/h2-11,16H,12-13H2,1H3/b9-7+/t16-/m1/s1.
What are the key properties of (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole?
(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole has a molecular weight of 370.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 52764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).