1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone

C18H18N2O2S — CID 29211216

IUPAC1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(-c3ccn(C[C@@H](C)O)n3)c2)s1
InChIInChI=1S/C18H18N2O2S/c1-12(21)11-20-9-8-16(19-20)14-4-3-5-15(10-14)18-7-6-17(23-18)13(2)22/h3-10,12,21H,11H2,1-2H3/t12-/m1/s1
InChIKeyYFOFYOWQMDXYQF-GFCCVEGCSA-N
MW326.42 g/mol
LogP3.86
Rot. Bonds5

About 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone

1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone (PubChem CID 29211216) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone
PubChem CID29211216
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(-c3ccn(C[C@@H](C)O)n3)c2)s1
InChIInChI=1S/C18H18N2O2S/c1-12(21)11-20-9-8-16(19-20)14-4-3-5-15(10-14)18-7-6-17(23-18)13(2)22/h3-10,12,21H,11H2,1-2H3/t12-/m1/s1
InChIKeyYFOFYOWQMDXYQF-GFCCVEGCSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[3-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone
CID 31043650
(2S)-1-[3-[3-(3,4-dimethoxyphenyl)phenyl]pyrazol-1-yl]propan-2-ol
CID 29257356
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
CID 82541874
1-[5-[3-(methoxymethyl)phenyl]thiophen-2-yl]ethanone
CID 54965439
1-[5-(3,4-dimethylphenyl)thiophen-2-yl]ethanone
CID 13401836
(2R)-1-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]butan-2-ol
CID 28734619
(2S)-1,1,1-trifluoro-3-[3-(3-pyridin-3-ylphenyl)pyrazol-1-yl]propan-2-ol
CID 28738019
5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 72914641
methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate
CID 174491176
1-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]ethanone
CID 62813066
N-hydroxy-5-[1-[(6S)-7,7,7-trifluoro-6-methylheptyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 142672472

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone (CID 29211216) is 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc(-c3ccn(C[C@@H](C)O)n3)c2)s1.
What is the InChIKey of 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone?
The InChIKey is YFOFYOWQMDXYQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12(21)11-20-9-8-16(19-20)14-4-3-5-15(10-14)18-7-6-17(23-18)13(2)22/h3-10,12,21H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone?
1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 29211216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).