1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone

C16H16N2O2S — CID 52518904

IUPAC1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1[C@@H]1CC(c2ccsc2)=NN1C(C)=O
InChIInChI=1S/C16H16N2O2S/c1-11(19)18-15(13-5-3-4-6-16(13)20-2)9-14(17-18)12-7-8-21-10-12/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1
InChIKeyRBKWUTQEERQCMD-HNNXBMFYSA-N
MW300.38 g/mol
LogP3.45
Rot. Bonds3

About 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 52518904) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID52518904
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1[C@@H]1CC(c2ccsc2)=NN1C(C)=O
InChIInChI=1S/C16H16N2O2S/c1-11(19)18-15(13-5-3-4-6-16(13)20-2)9-14(17-18)12-7-8-21-10-12/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1
InChIKeyRBKWUTQEERQCMD-HNNXBMFYSA-N
XLogP3.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl)-[(3R)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 99801302
1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100670398
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
1-[(3S)-3-(3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 95277351
1-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99802511
1-[(3R)-3-quinoxalin-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100658606
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91653454
1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99802094

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 52518904) is 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccccc1[C@@H]1CC(c2ccsc2)=NN1C(C)=O.
What is the InChIKey of 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RBKWUTQEERQCMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(19)18-15(13-5-3-4-6-16(13)20-2)9-14(17-18)12-7-8-21-10-12/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 300.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 52518904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).