1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone

C20H22ClF3N4O — CID 19527603

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C1CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O/c21-15-2-1-3-16(22)14(15)11-26-6-8-27(9-7-26)19(29)12-28-18(13-4-5-13)10-17(25-28)20(23)24/h1-3,10,13,20H,4-9,11-12H2
InChIKeySWNOKECDODZQNT-UHFFFAOYSA-N
MW426.87 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 19527603) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
PubChem CID19527603
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C1CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O/c21-15-2-1-3-16(22)14(15)11-26-6-8-27(9-7-26)19(29)12-28-18(13-4-5-13)10-17(25-28)20(23)24/h1-3,10,13,20H,4-9,11-12H2
InChIKeySWNOKECDODZQNT-UHFFFAOYSA-N
XLogP3.84
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19339215
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527555
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 19520254
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531497
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19337689
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
CID 19527527
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 56501997
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone (CID 19527603) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1nc(C(F)F)cc1C1CC1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is SWNOKECDODZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c21-15-2-1-3-16(22)14(15)11-26-6-8-27(9-7-26)19(29)12-28-18(13-4-5-13)10-17(25-28)20(23)24/h1-3,10,13,20H,4-9,11-12H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 426.87 g/mol, XLogP of 3.84, 6 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-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 19527603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).