(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

C20H24N2O5S — CID 100654529

IUPAC(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc(OC)cc(OC)c3)C2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-27-16-8-6-14(7-9-16)19-13-20(22(21-19)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyKRBNMKXJYULSNC-FQEVSTJZSA-N
MW404.49 g/mol
LogP3.21
Rot. Bonds7

About (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 100654529) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID100654529
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc(OC)cc(OC)c3)C2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-27-16-8-6-14(7-9-16)19-13-20(22(21-19)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyKRBNMKXJYULSNC-FQEVSTJZSA-N
XLogP3.21
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820197
5-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 119038821
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928
6-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 3157414
6-[(3R)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 1091980
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
3-(3,5-dimethoxyphenyl)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 119038792
(3R)-3-(3,5-dimethoxyphenyl)-5-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100655454
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 100654529) is (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is CCOc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc(OC)cc(OC)c3)C2)cc1.
What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is KRBNMKXJYULSNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-27-16-8-6-14(7-9-16)19-13-20(22(21-19)28(4,23)24)15-10-17(25-2)12-18(11-15)26-3/h6-12,20H,5,13H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 404.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 100654529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).