2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one

C25H29N3O4 — CID 46205949

IUPAC2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C25H29N3O4/c1-25(2)22(18-10-11-20(31-3)21(16-18)32-4)26-28(24(25)30)19-12-14-27(15-13-19)23(29)17-8-6-5-7-9-17/h5-11,16,19H,12-15H2,1-4H3
InChIKeyZUBHTWVKEVPWIL-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.58
Rot. Bonds5

About 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one

2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one (PubChem CID 46205949) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
PubChem CID46205949
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C25H29N3O4/c1-25(2)22(18-10-11-20(31-3)21(16-18)32-4)26-28(24(25)30)19-12-14-27(15-13-19)23(29)17-8-6-5-7-9-17/h5-11,16,19H,12-15H2,1-4H3
InChIKeyZUBHTWVKEVPWIL-UHFFFAOYSA-N
XLogP3.58
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
CID 66616525
5-(3-hydroxy-4-methoxyphenyl)-2-[1-(2-methoxybenzoyl)piperidin-4-yl]-4,4-dimethylpyrazol-3-one
CID 67365319
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 46203370
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
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
CID 46202069
2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 142792732
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
CID 71449885
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
tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86717235

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one (CID 46205949) is 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCN(C(=O)c4ccccc4)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one?
The InChIKey is ZUBHTWVKEVPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2)22(18-10-11-20(31-3)21(16-18)32-4)26-28(24(25)30)19-12-14-27(15-13-19)23(29)17-8-6-5-7-9-17/h5-11,16,19H,12-15H2,1-4H3.
What are the key properties of 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one?
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one has a molecular weight of 435.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 46205949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).