[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C20H20BrN5O2 — CID 122160997

IUPAC[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)cnn1-c1ccccc1
InChIInChI=1S/C20H20BrN5O2/c1-14-18(12-24-26(14)16-6-3-2-4-7-16)19(27)25-9-5-8-17(13-25)28-20-22-10-15(21)11-23-20/h2-4,6-7,10-12,17H,5,8-9,13H2,1H3
InChIKeyCWKWEVLDHOOXFB-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.42
Rot. Bonds4

About [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 122160997) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID122160997
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)cnn1-c1ccccc1
InChIInChI=1S/C20H20BrN5O2/c1-14-18(12-24-26(14)16-6-3-2-4-7-16)19(27)25-9-5-8-17(13-25)28-20-22-10-15(21)11-23-20/h2-4,6-7,10-12,17H,5,8-9,13H2,1H3
InChIKeyCWKWEVLDHOOXFB-UHFFFAOYSA-N
XLogP3.42
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257217
(5-methyl-1-phenylpyrazol-4-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260701
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 122258823
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 122258803
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258916
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(furan-3-yl)methanone
CID 122258964
[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 126852288
(2-fluorophenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258327
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 122161002

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 122160997) is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCCC(Oc3ncc(Br)cn3)C2)cnn1-c1ccccc1.
What is the InChIKey of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is CWKWEVLDHOOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-14-18(12-24-26(14)16-6-3-2-4-7-16)19(27)25-9-5-8-17(13-25)28-20-22-10-15(21)11-23-20/h2-4,6-7,10-12,17H,5,8-9,13H2,1H3.
What are the key properties of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 442.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 122160997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).