[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

C21H21BrN4O2 — CID 71799449

IUPAC[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C21H21BrN4O2/c1-25-19(14-18(24-25)15-6-3-2-4-7-15)21(27)26-12-9-16(10-13-26)28-20-17(22)8-5-11-23-20/h2-8,11,14,16H,9-10,12-13H2,1H3
InChIKeyRUKQABMNSSTUCL-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.93
Rot. Bonds4

About [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 71799449) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID71799449
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C21H21BrN4O2/c1-25-19(14-18(24-25)15-6-3-2-4-7-15)21(27)26-12-9-16(10-13-26)28-20-17(22)8-5-11-23-20/h2-8,11,14,16H,9-10,12-13H2,1H3
InChIKeyRUKQABMNSSTUCL-UHFFFAOYSA-N
XLogP3.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone with MolForge

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Related Compounds

(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 129417351
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
6-methyl-4-[(3S)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877851
6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877849
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 71799430
1-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]but-2-en-1-one
CID 91939329
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162007
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161454
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493177

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 71799449) is [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ncccc2Br)CC1.
What is the InChIKey of [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is RUKQABMNSSTUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-25-19(14-18(24-25)15-6-3-2-4-7-15)21(27)26-12-9-16(10-13-26)28-20-17(22)8-5-11-23-20/h2-8,11,14,16H,9-10,12-13H2,1H3.
What are the key properties of [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 441.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 71799449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).