2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone

C18H19ClF4N4O — CID 19531497

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H19ClF4N4O/c19-13-4-2-1-3-12(13)10-25-5-7-26(8-6-25)16(28)11-27-15(18(22)23)9-14(24-27)17(20)21/h1-4,9,17-18H,5-8,10-11H2
InChIKeyKRKGGHXANYCTTA-UHFFFAOYSA-N
MW418.82 g/mol
LogP3.76
Rot. Bonds6

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19531497) has the molecular formula C18H19ClF4N4O and a molecular weight of 418.82 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19531497
Molecular FormulaC18H19ClF4N4O
Molecular Weight418.82 g/mol
Exact Mass418.12
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H19ClF4N4O/c19-13-4-2-1-3-12(13)10-25-5-7-26(8-6-25)16(28)11-27-15(18(22)23)9-14(24-27)17(20)21/h1-4,9,17-18H,5-8,10-11H2
InChIKeyKRKGGHXANYCTTA-UHFFFAOYSA-N
XLogP3.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536294
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531509
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
CID 19527527
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531391
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19333521
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 19531497) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KRKGGHXANYCTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O/c19-13-4-2-1-3-12(13)10-25-5-7-26(8-6-25)16(28)11-27-15(18(22)23)9-14(24-27)17(20)21/h1-4,9,17-18H,5-8,10-11H2.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 418.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19531497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).