[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone

C25H27N3O3 — CID 24790570

IUPAC[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
SMILESCCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1
InChIInChI=1S/C25H27N3O3/c1-3-20-16-23(27(2)26-20)25(30)28-15-7-8-19(17-28)24(29)18-11-13-22(14-12-18)31-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3
InChIKeyAGNPSIZZBNANEY-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.51
Rot. Bonds6

About [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone

[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone (PubChem CID 24790570) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
PubChem CID24790570
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
SMILESCCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1
InChIInChI=1S/C25H27N3O3/c1-3-20-16-23(27(2)26-20)25(30)28-15-7-8-19(17-28)24(29)18-11-13-22(14-12-18)31-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3
InChIKeyAGNPSIZZBNANEY-UHFFFAOYSA-N
XLogP4.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone (CID 24790570) is [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone is CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1.
What is the InChIKey of [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is AGNPSIZZBNANEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-20-16-23(27(2)26-20)25(30)28-15-7-8-19(17-28)24(29)18-11-13-22(14-12-18)31-21-9-5-4-6-10-21/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3.
What are the key properties of [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone?
[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 417.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 24790570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).