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

C16H16N2O3S — CID 100670398

IUPAC1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccsc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C16H16N2O3S/c1-10(19)18-14(8-13(17-18)12-5-6-22-9-12)11-3-4-16(21-2)15(20)7-11/h3-7,9,14,20H,8H2,1-2H3/t14-/m1/s1
InChIKeySQTXFVFERFCQPA-CQSZACIVSA-N
MW316.38 g/mol
LogP3.16
Rot. Bonds3

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

1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 100670398) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID100670398
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccsc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C16H16N2O3S/c1-10(19)18-14(8-13(17-18)12-5-6-22-9-12)11-3-4-16(21-2)15(20)7-11/h3-7,9,14,20H,8H2,1-2H3/t14-/m1/s1
InChIKeySQTXFVFERFCQPA-CQSZACIVSA-N
XLogP3.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087839
1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 52518904
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91653454
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147
1-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99802511

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 100670398) is 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccsc3)=NN2C(C)=O)cc1O.
What is the InChIKey of 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is SQTXFVFERFCQPA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10(19)18-14(8-13(17-18)12-5-6-22-9-12)11-3-4-16(21-2)15(20)7-11/h3-7,9,14,20H,8H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 316.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 100670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).