[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C23H24ClN3O4 — CID 166338976

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1OC
InChIInChI=1S/C23H24ClN3O4/c1-29-21-8-3-15(13-22(21)30-2)19-14-20(26-25-19)23(28)27-11-9-18(10-12-27)31-17-6-4-16(24)5-7-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,25,26)
InChIKeyXYQVHZLXSSDOPJ-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.43
Rot. Bonds6

About [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 166338976) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID166338976
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1OC
InChIInChI=1S/C23H24ClN3O4/c1-29-21-8-3-15(13-22(21)30-2)19-14-20(26-25-19)23(28)27-11-9-18(10-12-27)31-17-6-4-16(24)5-7-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,25,26)
InChIKeyXYQVHZLXSSDOPJ-UHFFFAOYSA-N
XLogP4.43
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-methoxypiperidin-1-yl)methanone
CID 56810856
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 70848755
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 120819018
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 67168484
[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492307
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559476

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 166338976) is [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1OC.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is XYQVHZLXSSDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-29-21-8-3-15(13-22(21)30-2)19-14-20(26-25-19)23(28)27-11-9-18(10-12-27)31-17-6-4-16(24)5-7-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,25,26).
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 441.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 166338976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).