1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C19H22ClF3N4O — CID 19536203

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClF3N4O/c1-13-10-17(19(21,22)23)24-27(13)14(2)18(28)26-8-6-25(7-9-26)12-15-4-3-5-16(20)11-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyRNBIZNQNRWTGEC-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 19536203) has the molecular formula C19H22ClF3N4O and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID19536203
Molecular FormulaC19H22ClF3N4O
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClF3N4O/c1-13-10-17(19(21,22)23)24-27(13)14(2)18(28)26-8-6-25(7-9-26)12-15-4-3-5-16(20)11-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyRNBIZNQNRWTGEC-UHFFFAOYSA-N
XLogP3.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19323192
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536298
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 4773025
(2R)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51617113
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 19536203) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is RNBIZNQNRWTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O/c1-13-10-17(19(21,22)23)24-27(13)14(2)18(28)26-8-6-25(7-9-26)12-15-4-3-5-16(20)11-15/h3-5,10-11,14H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 414.86 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 19536203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).