2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride

C20H29ClN4O4 — CID 66616525

IUPAC2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN)CC3)C(=O)C2(C)C)cc1OC.Cl
InChIInChI=1S/C20H28N4O4.ClH/c1-20(2)18(13-5-6-15(27-3)16(11-13)28-4)22-24(19(20)26)14-7-9-23(10-8-14)17(25)12-21;/h5-6,11,14H,7-10,12,21H2,1-4H3;1H
InChIKeySGKPCKJMCDMGHH-UHFFFAOYSA-N
MW424.93 g/mol
LogP1.65
Rot. Bonds5

About 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride

2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride (PubChem CID 66616525) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
PubChem CID66616525
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Name2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN)CC3)C(=O)C2(C)C)cc1OC.Cl
InChIInChI=1S/C20H28N4O4.ClH/c1-20(2)18(13-5-6-15(27-3)16(11-13)28-4)22-24(19(20)26)14-7-9-23(10-8-14)17(25)12-21;/h5-6,11,14H,7-10,12,21H2,1-4H3;1H
InChIKeySGKPCKJMCDMGHH-UHFFFAOYSA-N
XLogP1.65
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(1,6-naphthyridine-5-carbonyl)piperidin-4-yl]pyrazol-3-one
CID 46204653
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
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
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
CID 67364380
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
CID 46202064
5-(3,4-dimethoxyphenyl)-4-methyl-2-piperidin-4-yl-4-propylpyrazol-3-one
CID 66616510
2-[4-[3-(3,4-dimethoxyphenyl)-5,5-diethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]acetamide;hydrochloride
CID 68647796
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 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride?
The IUPAC name of 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride (CID 66616525) is 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride?
The canonical SMILES for 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride is COc1ccc(C2=NN(C3CCN(C(=O)CN)CC3)C(=O)C2(C)C)cc1OC.Cl.
What is the InChIKey of 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride?
The InChIKey is SGKPCKJMCDMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.ClH/c1-20(2)18(13-5-6-15(27-3)16(11-13)28-4)22-24(19(20)26)14-7-9-23(10-8-14)17(25)12-21;/h5-6,11,14H,7-10,12,21H2,1-4H3;1H.
What are the key properties of 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride?
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 66616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).