4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H33N3O3 — CID 28871487

IUPAC4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1c(C)cc(C(=O)[C@H]2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C
InChIInChI=1S/C27H33N3O3/c1-18-14-22(15-19(2)26(18)33-5)25(31)21-10-9-13-29(16-21)17-24-20(3)28(4)30(27(24)32)23-11-7-6-8-12-23/h6-8,11-12,14-15,21H,9-10,13,16-17H2,1-5H3/t21-/m0/s1
InChIKeyHCNYAQRZYHCMDH-NRFANRHFSA-N
MW447.58 g/mol
LogP4.20
Rot. Bonds6

About 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 28871487) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID28871487
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1c(C)cc(C(=O)[C@H]2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C
InChIInChI=1S/C27H33N3O3/c1-18-14-22(15-19(2)26(18)33-5)25(31)21-10-9-13-29(16-21)17-24-20(3)28(4)30(27(24)32)23-11-7-6-8-12-23/h6-8,11-12,14-15,21H,9-10,13,16-17H2,1-5H3/t21-/m0/s1
InChIKeyHCNYAQRZYHCMDH-NRFANRHFSA-N
XLogP4.20
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
(4-methoxy-3,5-dimethylphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45231207
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 25286163
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289
[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45245584
N-[4-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 45207136
[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 26399109
2-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95556565
(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 45219638
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25374648
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 28871487) is 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C.
What is the InChIKey of 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HCNYAQRZYHCMDH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-14-22(15-19(2)26(18)33-5)25(31)21-10-9-13-29(16-21)17-24-20(3)28(4)30(27(24)32)23-11-7-6-8-12-23/h6-8,11-12,14-15,21H,9-10,13,16-17H2,1-5H3/t21-/m0/s1.
What are the key properties of 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 447.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 28871487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).