2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C23H34N4O2 — CID 86957718

IUPAC2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C(C)C)cc1OCC(=O)N1CCN(Cc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C23H34N4O2/c1-16(2)20-8-7-17(3)22(13-20)29-15-23(28)27-11-9-26(10-12-27)14-21-18(4)24-25(6)19(21)5/h7-8,13,16H,9-12,14-15H2,1-6H3
InChIKeyHUOJRNRZRDRRBR-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.19
Rot. Bonds6

About 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 86957718) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID86957718
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C(C)C)cc1OCC(=O)N1CCN(Cc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C23H34N4O2/c1-16(2)20-8-7-17(3)22(13-20)29-15-23(28)27-11-9-26(10-12-27)14-21-18(4)24-25(6)19(21)5/h7-8,13,16H,9-12,14-15H2,1-6H3
InChIKeyHUOJRNRZRDRRBR-UHFFFAOYSA-N
XLogP3.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 86957718) is 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1ccc(C(C)C)cc1OCC(=O)N1CCN(Cc2c(C)nn(C)c2C)CC1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is HUOJRNRZRDRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-16(2)20-8-7-17(3)22(13-20)29-15-23(28)27-11-9-26(10-12-27)14-21-18(4)24-25(6)19(21)5/h7-8,13,16H,9-12,14-15H2,1-6H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 398.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86957718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).