5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one

C29H37N3O5 — CID 46202069

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4cc(OC(C)C)ccc4C)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C29H37N3O5/c1-18(2)37-22-10-8-19(3)23(17-22)27(33)31-14-12-21(13-15-31)32-28(34)29(4,5)26(30-32)20-9-11-24(35-6)25(16-20)36-7/h8-11,16-18,21H,12-15H2,1-7H3
InChIKeyIPMAZSXHCSXEJU-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.68
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one (PubChem CID 46202069) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
PubChem CID46202069
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)c4cc(OC(C)C)ccc4C)CC3)C(=O)C2(C)C)cc1OC
InChIInChI=1S/C29H37N3O5/c1-18(2)37-22-10-8-19(3)23(17-22)27(33)31-14-12-21(13-15-31)32-28(34)29(4,5)26(30-32)20-9-11-24(35-6)25(16-20)36-7/h8-11,16-18,21H,12-15H2,1-7H3
InChIKeyIPMAZSXHCSXEJU-UHFFFAOYSA-N
XLogP4.68
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 142792732
2-(1-benzoylpiperidin-4-yl)-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one
CID 46205949
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
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-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
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
3-[4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxopyrazol-1-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 46203370
2-[1-(2-bromobenzoyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
CID 174730843
5-(3,4-dimethoxyphenyl)-4-methyl-2-piperidin-4-yl-4-propylpyrazol-3-one
CID 66616510
2-[1-(1-bromonaphthalene-2-carbonyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazole-3-carbaldehyde
CID 174730815
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
CID 71449885

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one (CID 46202069) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one is COc1ccc(C2=NN(C3CCN(C(=O)c4cc(OC(C)C)ccc4C)CC3)C(=O)C2(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The InChIKey is IPMAZSXHCSXEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-18(2)37-22-10-8-19(3)23(17-22)27(33)31-14-12-21(13-15-31)32-28(34)29(4,5)26(30-32)20-9-11-24(35-6)25(16-20)36-7/h8-11,16-18,21H,12-15H2,1-7H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one has a molecular weight of 507.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(2-methyl-5-propan-2-yloxybenzoyl)piperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 46202069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).