[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

C21H22ClN5O3 — CID 122259455

IUPAC[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)n(C)n2)c1
InChIInChI=1S/C21H22ClN5O3/c1-26-19(10-18(25-26)14-5-3-6-16(9-14)29-2)20(28)27-8-4-7-17(13-27)30-21-23-11-15(22)12-24-21/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3
InChIKeyFBQOKSVZSUKOBM-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.22
Rot. Bonds5

About [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 122259455) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID122259455
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)n(C)n2)c1
InChIInChI=1S/C21H22ClN5O3/c1-26-19(10-18(25-26)14-5-3-6-16(9-14)29-2)20(28)27-8-4-7-17(13-27)30-21-23-11-15(22)12-24-21/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3
InChIKeyFBQOKSVZSUKOBM-UHFFFAOYSA-N
XLogP3.22
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 122261217
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122258955
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122268152
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 99883346
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161454
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 122258315
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 122259455) is [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)n(C)n2)c1.
What is the InChIKey of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is FBQOKSVZSUKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-26-19(10-18(25-26)14-5-3-6-16(9-14)29-2)20(28)27-8-4-7-17(13-27)30-21-23-11-15(22)12-24-21/h3,5-6,9-12,17H,4,7-8,13H2,1-2H3.
What are the key properties of [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 427.89 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 122259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).