1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one

C17H19Cl2FN4O — CID 19536591

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1cc(Cl)cn1
InChIInChI=1S/C17H19Cl2FN4O/c1-12(24-10-13(18)9-21-24)17(25)23-7-5-22(6-8-23)11-14-15(19)3-2-4-16(14)20/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyOEVOMLMZQCKOQD-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.23
Rot. Bonds4

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one (PubChem CID 19536591) has the molecular formula C17H19Cl2FN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
PubChem CID19536591
Molecular FormulaC17H19Cl2FN4O
Molecular Weight385.27 g/mol
Exact Mass384.09
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1cc(Cl)cn1
InChIInChI=1S/C17H19Cl2FN4O/c1-12(24-10-13(18)9-21-24)17(25)23-7-5-22(6-8-23)11-14-15(19)3-2-4-16(14)20/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyOEVOMLMZQCKOQD-UHFFFAOYSA-N
XLogP3.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504984
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536257
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 125177047
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one (CID 19536591) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one is CC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1cc(Cl)cn1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
The InChIKey is OEVOMLMZQCKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2FN4O/c1-12(24-10-13(18)9-21-24)17(25)23-7-5-22(6-8-23)11-14-15(19)3-2-4-16(14)20/h2-4,9-10,12H,5-8,11H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one has a molecular weight of 385.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).