2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C19H24ClN3O2 — CID 52906659

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,25-17-6-4-16(20)5-7-17)18(24)22-12-8-15(9-13-22)14-23-11-3-10-21-23/h3-7,10-11,15H,8-9,12-14H2,1-2H3
InChIKeyPZTVBWTVFVJEFG-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.63
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 52906659) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID52906659
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,25-17-6-4-16(20)5-7-17)18(24)22-12-8-15(9-13-22)14-23-11-3-10-21-23/h3-7,10-11,15H,8-9,12-14H2,1-2H3
InChIKeyPZTVBWTVFVJEFG-UHFFFAOYSA-N
XLogP3.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 25163660
2-(3-Chloro-4-fluorophenoxy)-1-pyrazolylethan-1-one
CID 2971337
3-(4-chlorophenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 51080837
2-[5-[1-[2-(4-Chlorophenoxy)ethyl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 51104592
2-(4-Chlorophenoxy)-1-{4-[1-(3-fluorophenyl)-1H-pyrazol-4-YL]piperidin-1-YL}ethan-1-one
CID 71842281
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-pyrazol-1-yl)butan-2-one
CID 14127907
2-(2,4-dichlorophenoxy)-1-(1H-pyrazol-1-yl)ethanone
CID 887775
2-(4-Chlorophenoxy)-1-(3-methylpyrazolyl)ethan-1-one
CID 969085
2-(4-chlorophenoxy)-N-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)acetamide
CID 19288381
1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-2-phenoxyethanone
CID 52906658
2-(2,4-Dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 52906671
1-(phenoxyacetyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine
CID 72939918

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 52906659) is 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is PZTVBWTVFVJEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-19(2,25-17-6-4-16(20)5-7-17)18(24)22-12-8-15(9-13-22)14-23-11-3-10-21-23/h3-7,10-11,15H,8-9,12-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 361.87 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 52906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).