(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

C25H26N2O4S — CID 124884753

IUPAC(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-17-9-11-19(12-10-17)22-16-21(20-13-14-23(30-3)24(15-20)31-4)26-27(22)32(28,29)25-8-6-5-7-18(25)2/h5-15,22H,16H2,1-4H3/t22-/m0/s1
InChIKeyAYTMBOZQNBXJDS-QFIPXVFZSA-N
MW450.56 g/mol
LogP4.86
Rot. Bonds6

About (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 124884753) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID124884753
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-17-9-11-19(12-10-17)22-16-21(20-13-14-23(30-3)24(15-20)31-4)26-27(22)32(28,29)25-8-6-5-7-18(25)2/h5-15,22H,16H2,1-4H3/t22-/m0/s1
InChIKeyAYTMBOZQNBXJDS-QFIPXVFZSA-N
XLogP4.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124885990
N-[3-[(3R)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 124886272
2-methoxy-5-[3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 86807231
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 23742020
3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3704662
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
5-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 119038821
N-[3-[(3S)-2-(2-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 124886579
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 124884753) is (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is AYTMBOZQNBXJDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-9-11-19(12-10-17)22-16-21(20-13-14-23(30-3)24(15-20)31-4)26-27(22)32(28,29)25-8-6-5-7-18(25)2/h5-15,22H,16H2,1-4H3/t22-/m0/s1.
What are the key properties of (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 450.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 124884753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).