1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one

C20H26N4O2 — CID 46988297

IUPAC1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one
SMILESC=CCn1cc(CN2CCN(c3cccc(OC)c3)C(=O)C2C)c(C)n1
InChIInChI=1S/C20H26N4O2/c1-5-9-23-14-17(15(2)21-23)13-22-10-11-24(20(25)16(22)3)18-7-6-8-19(12-18)26-4/h5-8,12,14,16H,1,9-11,13H2,2-4H3
InChIKeyLSXBVVPHEQSRJU-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.62
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one

1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one (PubChem CID 46988297) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one
PubChem CID46988297
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one
SMILESC=CCn1cc(CN2CCN(c3cccc(OC)c3)C(=O)C2C)c(C)n1
InChIInChI=1S/C20H26N4O2/c1-5-9-23-14-17(15(2)21-23)13-22-10-11-24(20(25)16(22)3)18-7-6-8-19(12-18)26-4/h5-8,12,14,16H,1,9-11,13H2,2-4H3
InChIKeyLSXBVVPHEQSRJU-UHFFFAOYSA-N
XLogP2.62
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-methoxyphenyl)-3-methyl-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321027
(3S)-1-(3-methoxyphenyl)-3-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
CID 95131453
(3R)-1-(3-fluorophenyl)-3-methyl-4-prop-2-enylpiperazin-2-one
CID 93114266
(3S)-1-(3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321115
(3R)-4-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93322431
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768
(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321187
4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 46035835
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4-propan-2-ylpiperazine
CID 46994188
1-(3-methoxyphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 91972530
1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
CID 131913529

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one (CID 46988297) is 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one is C=CCn1cc(CN2CCN(c3cccc(OC)c3)C(=O)C2C)c(C)n1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one?
The InChIKey is LSXBVVPHEQSRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-5-9-23-14-17(15(2)21-23)13-22-10-11-24(20(25)16(22)3)18-7-6-8-19(12-18)26-4/h5-8,12,14,16H,1,9-11,13H2,2-4H3.
What are the key properties of 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one?
1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methyl-4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 46988297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).