5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one

C25H29N3O5 — CID 67365319

IUPAC5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4OC)CC3)C(=O)C2(C)C)cc1O
InChIInChI=1S/C25H29N3O5/c1-25(2)22(16-9-10-21(33-4)19(29)15-16)26-28(24(25)31)17-11-13-27(14-12-17)23(30)18-7-5-6-8-20(18)32-3/h5-10,15,17,29H,11-14H2,1-4H3
InChIKeyMFLCTMZIVUTWSE-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.29
Rot. Bonds5

About 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one

5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one (PubChem CID 67365319) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
PubChem CID67365319
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4OC)CC3)C(=O)C2(C)C)cc1O
InChIInChI=1S/C25H29N3O5/c1-25(2)22(16-9-10-21(33-4)19(29)15-16)26-28(24(25)31)17-11-13-27(14-12-17)23(30)18-7-5-6-8-20(18)32-3/h5-10,15,17,29H,11-14H2,1-4H3
InChIKeyMFLCTMZIVUTWSE-UHFFFAOYSA-N
XLogP3.29
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202069
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
CID 66616525
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 142792732
1-[2-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 25115845
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 46203370
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 51327321
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202398
2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
CID 174730843
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one (CID 67365319) is 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4OC)CC3)C(=O)C2(C)C)cc1O.
What is the InChIKey of 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one?
The InChIKey is MFLCTMZIVUTWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(2)22(16-9-10-21(33-4)19(29)15-16)26-28(24(25)31)17-11-13-27(14-12-17)23(30)18-7-5-6-8-20(18)32-3/h5-10,15,17,29H,11-14H2,1-4H3.
What are the key properties of 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one?
5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one has a molecular weight of 451.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 67365319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).