(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

C18H18N2O4S — CID 7480712

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyNCISHZUBYKBAOU-INIZCTEOSA-N
MW358.42 g/mol
LogP2.83
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 7480712) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID7480712
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyNCISHZUBYKBAOU-INIZCTEOSA-N
XLogP2.83
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100660582
5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 74479960
2-methoxy-5-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 86807231
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116
N-[3-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081257
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 7480712) is (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is NCISHZUBYKBAOU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 358.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 7480712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).