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

C18H19FN2O4S — CID 100750434

IUPAC(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)c(OC)c1
InChIInChI=1S/C18H19FN2O4S/c1-24-14-7-8-15(18(10-14)25-2)16-11-17(21(20-16)26(3,22)23)12-5-4-6-13(19)9-12/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyUFBUXDNHDBHMRV-KRWDZBQOSA-N
MW378.43 g/mol
LogP2.95
Rot. Bonds5

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

(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 100750434) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID100750434
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)c(OC)c1
InChIInChI=1S/C18H19FN2O4S/c1-24-14-7-8-15(18(10-14)25-2)16-11-17(21(20-16)26(3,22)23)12-5-4-6-13(19)9-12/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyUFBUXDNHDBHMRV-KRWDZBQOSA-N
XLogP2.95
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 124739055
3-(2,4-dimethoxyphenyl)-5-(2-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86819958
(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124885990
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
(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 99797660
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86819979
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
3-(2,4-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 71906206
(3R)-2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 97309678

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 100750434) is (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole is COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)c(OC)c1.
What is the InChIKey of (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is UFBUXDNHDBHMRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-24-14-7-8-15(18(10-14)25-2)16-11-17(21(20-16)26(3,22)23)12-5-4-6-13(19)9-12/h4-10,17H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 378.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 100750434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).