2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one

C21H29ClN4O — CID 19553736

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2C)CC1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C21H29ClN4O/c1-5-19(26-17(4)20(22)16(3)23-26)21(27)25-12-10-24(11-13-25)14-18-9-7-6-8-15(18)2/h6-9,19H,5,10-14H2,1-4H3
InChIKeyVEDXXWIIBWQMHY-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.76
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 19553736) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID19553736
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2C)CC1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C21H29ClN4O/c1-5-19(26-17(4)20(22)16(3)23-26)21(27)25-12-10-24(11-13-25)14-18-9-7-6-8-15(18)2/h6-9,19H,5,10-14H2,1-4H3
InChIKeyVEDXXWIIBWQMHY-UHFFFAOYSA-N
XLogP3.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one
CID 19553745
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 171667399
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 30128911
2-(4-chloropyrazol-1-yl)-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19327270
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536414

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one (CID 19553736) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(Cc2ccccc2C)CC1)n1nc(C)c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is VEDXXWIIBWQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-5-19(26-17(4)20(22)16(3)23-26)21(27)25-12-10-24(11-13-25)14-18-9-7-6-8-15(18)2/h6-9,19H,5,10-14H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 388.94 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 19553736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).