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

C21H23N5O3 — CID 122261217

IUPAC[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCOc1nccc(OC2CCCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1
InChIInChI=1S/C21H23N5O3/c1-25-18(13-17(24-25)15-7-4-3-5-8-15)20(27)26-12-6-9-16(14-26)29-19-10-11-22-21(23-19)28-2/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3
InChIKeyLBSODIFOPYLJSS-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.57
Rot. Bonds5

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

[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 122261217) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID122261217
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCOc1nccc(OC2CCCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1
InChIInChI=1S/C21H23N5O3/c1-25-18(13-17(24-25)15-7-4-3-5-8-15)20(27)26-12-6-9-16(14-26)29-19-10-11-22-21(23-19)28-2/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3
InChIKeyLBSODIFOPYLJSS-UHFFFAOYSA-N
XLogP2.57
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.57
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-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161454
(4-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261283
[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]-(2-methylphenyl)methanone
CID 122261254
(3-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261282
3-(2-methoxypyrimidin-4-yl)oxy-N-phenylpiperidine-1-carboxamide
CID 122261563
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2-phenylmethoxyethanone
CID 122261520
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122259455
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(2-phenoxyphenyl)methanone
CID 122261212
1-benzothiophen-2-yl-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261508

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 122261217) is [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is COc1nccc(OC2CCCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1.
What is the InChIKey of [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is LBSODIFOPYLJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-18(13-17(24-25)15-7-4-3-5-8-15)20(27)26-12-6-9-16(14-26)29-19-10-11-22-21(23-19)28-2/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3.
What are the key properties of [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 393.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 122261217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).