1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C17H18N2O3S — CID 124890632

IUPAC1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-15(17-5-4-8-23-17)10-14(18-19)13-9-12(21-2)6-7-16(13)22-3/h4-9,15H,10H2,1-3H3/t15-/m1/s1
InChIKeyXOXPEHJTNHIXDL-OAHLLOKOSA-N
MW330.41 g/mol
LogP3.46
Rot. Bonds4

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

1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 124890632) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID124890632
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-15(17-5-4-8-23-17)10-14(18-19)13-9-12(21-2)6-7-16(13)22-3/h4-9,15H,10H2,1-3H3/t15-/m1/s1
InChIKeyXOXPEHJTNHIXDL-OAHLLOKOSA-N
XLogP3.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 124740973
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 97310109
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 136690181
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
2-chloro-1-[5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488770
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
4-[(3R)-5-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100766507
1-(5-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 13205628
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 124890632) is 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1.
What is the InChIKey of 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XOXPEHJTNHIXDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(20)19-15(17-5-4-8-23-17)10-14(18-19)13-9-12(21-2)6-7-16(13)22-3/h4-9,15H,10H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 330.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 124890632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).