3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one

C28H35N3O2 — CID 86971214

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCCC(COc4ccccc4)C3)c2C)cc1
InChIInChI=1S/C28H35N3O2/c1-21-11-13-24(14-12-21)19-31-23(3)27(22(2)29-31)15-16-28(32)30-17-7-8-25(18-30)20-33-26-9-5-4-6-10-26/h4-6,9-14,25H,7-8,15-20H2,1-3H3
InChIKeyXZCYNCNNEVPUAF-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.11
Rot. Bonds8

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 86971214) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID86971214
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCCC(COc4ccccc4)C3)c2C)cc1
InChIInChI=1S/C28H35N3O2/c1-21-11-13-24(14-12-21)19-31-23(3)27(22(2)29-31)15-16-28(32)30-17-7-8-25(18-30)20-33-26-9-5-4-6-10-26/h4-6,9-14,25H,7-8,15-20H2,1-3H3
InChIKeyXZCYNCNNEVPUAF-UHFFFAOYSA-N
XLogP5.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 95872939

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one (CID 86971214) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one is Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCCC(COc4ccccc4)C3)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is XZCYNCNNEVPUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21-11-13-24(14-12-21)19-31-23(3)27(22(2)29-31)15-16-28(32)30-17-7-8-25(18-30)20-33-26-9-5-4-6-10-26/h4-6,9-14,25H,7-8,15-20H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 445.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86971214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).