1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

C14H15ClN2O3 — CID 97327179

IUPAC1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@@H](O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H15ClN2O3/c1-10(18)11-3-2-4-14(5-11)20-9-13(19)8-17-7-12(15)6-16-17/h2-7,13,19H,8-9H2,1H3/t13-/m0/s1
InChIKeyFDZZGGFKZZMMAG-ZDUSSCGKSA-N
MW294.74 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 97327179) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID97327179
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@@H](O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H15ClN2O3/c1-10(18)11-3-2-4-14(5-11)20-9-13(19)8-17-7-12(15)6-16-17/h2-7,13,19H,8-9H2,1H3/t13-/m0/s1
InChIKeyFDZZGGFKZZMMAG-ZDUSSCGKSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-hydroxy-3-pyrazol-1-ylpropoxy)phenyl]ethanone
CID 109411614
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(4-chloropyrazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 109411848
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
2-(4-chloropyrazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 54909682
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 51077725
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
1-[3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropoxy]phenyl]ethanone
CID 109414078
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (CID 97327179) is 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1cccc(OC[C@@H](O)Cn2cc(Cl)cn2)c1.
What is the InChIKey of 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is FDZZGGFKZZMMAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-10(18)11-3-2-4-14(5-11)20-9-13(19)8-17-7-12(15)6-16-17/h2-7,13,19H,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 294.74 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 97327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).