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

C21H19FN2OS — CID 7071570

IUPAC(3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3F)[C@H](c3cccs3)C2)cc1
InChIInChI=1S/C21H19FN2OS/c1-2-25-16-11-9-15(10-12-16)18-14-20(21-8-5-13-26-21)24(23-18)19-7-4-3-6-17(19)22/h3-13,20H,2,14H2,1H3/t20-/m0/s1
InChIKeyJYRXOCJKYRHFOB-FQEVSTJZSA-N
MW366.46 g/mol
LogP5.64
Rot. Bonds5

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

(3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 7071570) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID7071570
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name(3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3F)[C@H](c3cccs3)C2)cc1
InChIInChI=1S/C21H19FN2OS/c1-2-25-16-11-9-15(10-12-16)18-14-20(21-8-5-13-26-21)24(23-18)19-7-4-3-6-17(19)22/h3-13,20H,2,14H2,1H3/t20-/m0/s1
InChIKeyJYRXOCJKYRHFOB-FQEVSTJZSA-N
XLogP5.64
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole (CID 7071570) is (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole is CCOc1ccc(C2=NN(c3ccccc3F)[C@H](c3cccs3)C2)cc1.
What is the InChIKey of (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is JYRXOCJKYRHFOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19FN2OS/c1-2-25-16-11-9-15(10-12-16)18-14-20(21-8-5-13-26-21)24(23-18)19-7-4-3-6-17(19)22/h3-13,20H,2,14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
(3S)-5-(4-ethoxyphenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 366.46 g/mol, XLogP of 5.64, 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-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 7071570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).