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

C21H22BrN5O3 — CID 122258955

IUPAC[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)n(C)n1
InChIInChI=1S/C21H22BrN5O3/c1-26-18(10-17(25-26)16-7-3-4-8-19(16)29-2)20(28)27-9-5-6-15(13-27)30-21-23-11-14(22)12-24-21/h3-4,7-8,10-12,15H,5-6,9,13H2,1-2H3
InChIKeyBFDKGGYTRRKAAV-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.33
Rot. Bonds5

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

[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 122258955) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID122258955
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)n(C)n1
InChIInChI=1S/C21H22BrN5O3/c1-26-18(10-17(25-26)16-7-3-4-8-19(16)29-2)20(28)27-9-5-6-15(13-27)30-21-23-11-14(22)12-24-21/h3-4,7-8,10-12,15H,5-6,9,13H2,1-2H3
InChIKeyBFDKGGYTRRKAAV-UHFFFAOYSA-N
XLogP3.33
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122259455
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505485
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 122258803
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255848
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122268152
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161440
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 122261217
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162591
2-[1-[3-(2-methoxyphenyl)-1-methylpyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252461

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 122258955) is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)n(C)n1.
What is the InChIKey of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is BFDKGGYTRRKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-26-18(10-17(25-26)16-7-3-4-8-19(16)29-2)20(28)27-9-5-6-15(13-27)30-21-23-11-14(22)12-24-21/h3-4,7-8,10-12,15H,5-6,9,13H2,1-2H3.
What are the key properties of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 472.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 122258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).