1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C18H22ClN3O2 — CID 70725620

IUPAC1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-14(13-22-10-2-9-20-22)18(23)21-11-7-17(8-12-21)24-16-5-3-15(19)4-6-16/h2-6,9-10,14,17H,7-8,11-13H2,1H3
InChIKeyAJGCQSMWHPDIRP-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 70725620) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID70725620
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-14(13-22-10-2-9-20-22)18(23)21-11-7-17(8-12-21)24-16-5-3-15(19)4-6-16/h2-6,9-10,14,17H,7-8,11-13H2,1H3
InChIKeyAJGCQSMWHPDIRP-UHFFFAOYSA-N
XLogP3.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70779423
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
[(2R)-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 95869074
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 131936506
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 72851264
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 90566486
(2S)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 97143967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 70725620) is 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is CC(Cn1cccn1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is AJGCQSMWHPDIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-14(13-22-10-2-9-20-22)18(23)21-11-7-17(8-12-21)24-16-5-3-15(19)4-6-16/h2-6,9-10,14,17H,7-8,11-13H2,1H3.
What are the key properties of 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 347.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 70725620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).