1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one

C18H22ClFN4O — CID 19536495

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1C(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H22ClFN4O/c1-13-6-7-21-24(13)14(2)18(25)23-10-8-22(9-11-23)12-15-16(19)4-3-5-17(15)20/h3-7,14H,8-12H2,1-2H3
InChIKeyWZPPBBHVQFXPIA-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 19536495) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID19536495
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1C(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H22ClFN4O/c1-13-6-7-21-24(13)14(2)18(25)23-10-8-22(9-11-23)12-15-16(19)4-3-5-17(15)20/h3-7,14H,8-12H2,1-2H3
InChIKeyWZPPBBHVQFXPIA-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.89
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-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
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
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536413
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
CID 19553811
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458
[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
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (CID 19536495) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1C(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is WZPPBBHVQFXPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-13-6-7-21-24(13)14(2)18(25)23-10-8-22(9-11-23)12-15-16(19)4-3-5-17(15)20/h3-7,14H,8-12H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 364.85 g/mol, XLogP of 2.89, 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-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).