(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole

C21H20N2OS — CID 7329383

IUPAC(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3)[C@H](c3cccs3)C2)cc1
InChIInChI=1S/C21H20N2OS/c1-2-24-18-12-10-16(11-13-18)19-15-20(21-9-6-14-25-21)23(22-19)17-7-4-3-5-8-17/h3-14,20H,2,15H2,1H3/t20-/m0/s1
InChIKeyXITVGDJHUALHIK-FQEVSTJZSA-N
MW348.47 g/mol
LogP5.50
Rot. Bonds5

About (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole

(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 7329383) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID7329383
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3)[C@H](c3cccs3)C2)cc1
InChIInChI=1S/C21H20N2OS/c1-2-24-18-12-10-16(11-13-18)19-15-20(21-9-6-14-25-21)23(22-19)17-7-4-3-5-8-17/h3-14,20H,2,15H2,1H3/t20-/m0/s1
InChIKeyXITVGDJHUALHIK-FQEVSTJZSA-N
XLogP5.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3106194
5-(2-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 174592956
(3R)-2-(4-bromophenyl)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7206586
2-(3-bromophenyl)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3093187
2,3-diphenyl-5-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 50886955
(3S)-3-ethoxy-2,5-diphenyl-3,4-dihydropyrazole
CID 7628458
(3S)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331673
(3R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331674
2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488832
(3R)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7242051
5-chloro-2-methoxy-N-[4-(2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]benzamide
CID 24762755
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole (CID 7329383) is (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole is CCOc1ccc(C2=NN(c3ccccc3)[C@H](c3cccs3)C2)cc1.
What is the InChIKey of (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is XITVGDJHUALHIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-2-24-18-12-10-16(11-13-18)19-15-20(21-9-6-14-25-21)23(22-19)17-7-4-3-5-8-17/h3-14,20H,2,15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole?
(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 348.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 7329383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).