2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

C18H22ClN3O2 — CID 70740183

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCCCC1CCn1cccn1
InChIInChI=1S/C18H22ClN3O2/c19-16-12-14(5-6-17(16)23)13-18(24)22-10-2-1-4-15(22)7-11-21-9-3-8-20-21/h3,5-6,8-9,12,15,23H,1-2,4,7,10-11,13H2
InChIKeyJYRZUUIFHKGCLB-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.26
Rot. Bonds5

About 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone

2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 70740183) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID70740183
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCCCC1CCn1cccn1
InChIInChI=1S/C18H22ClN3O2/c19-16-12-14(5-6-17(16)23)13-18(24)22-10-2-1-4-15(22)7-11-21-9-3-8-20-21/h3,5-6,8-9,12,15,23H,1-2,4,7,10-11,13H2
InChIKeyJYRZUUIFHKGCLB-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone (CID 70740183) is 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(O)c(Cl)c1)N1CCCCC1CCn1cccn1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is JYRZUUIFHKGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-16-12-14(5-6-17(16)23)13-18(24)22-10-2-1-4-15(22)7-11-21-9-3-8-20-21/h3,5-6,8-9,12,15,23H,1-2,4,7,10-11,13H2.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone?
2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 347.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70740183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).