1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C29H29N3O2 — CID 46704974

IUPAC1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(n3nc(-c4ccccc4)cc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N3O2/c1-22-12-14-26(15-13-22)34-21-29(33)31-18-16-25(17-19-31)32-28(24-10-6-3-7-11-24)20-27(30-32)23-8-4-2-5-9-23/h2-15,20,25H,16-19,21H2,1H3
InChIKeyQEELNYROMBLHQF-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 46704974) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID46704974
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(n3nc(-c4ccccc4)cc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N3O2/c1-22-12-14-26(15-13-22)34-21-29(33)31-18-16-25(17-19-31)32-28(24-10-6-3-7-11-24)20-27(30-32)23-8-4-2-5-9-23/h2-15,20,25H,16-19,21H2,1H3
InChIKeyQEELNYROMBLHQF-UHFFFAOYSA-N
XLogP5.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone with MolForge

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Related Compounds

[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 46704929
(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92768051
2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
2-(4-methylphenoxy)-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110866981
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90616528
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 2910783
[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
CID 46097776
2-(4-phenylphenoxy)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150913
6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082613

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 46704974) is 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC(n3nc(-c4ccccc4)cc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is QEELNYROMBLHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-22-12-14-26(15-13-22)34-21-29(33)31-18-16-25(17-19-31)32-28(24-10-6-3-7-11-24)20-27(30-32)23-8-4-2-5-9-23/h2-15,20,25H,16-19,21H2,1H3.
What are the key properties of 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 451.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 46704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).