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

C20H22BrClF2N4O — CID 19333521

IUPAC1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C1CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C20H22BrClF2N4O/c21-15-4-2-1-3-14(15)11-26-7-9-27(10-8-26)16(29)12-28-19(13-5-6-13)17(22)18(25-28)20(23)24/h1-4,13,20H,5-12H2
InChIKeyKMBZQMDHCIEGRG-UHFFFAOYSA-N
MW487.78 g/mol
LogP4.46
Rot. Bonds6

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

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 19333521) has the molecular formula C20H22BrClF2N4O and a molecular weight of 487.78 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
PubChem CID19333521
Molecular FormulaC20H22BrClF2N4O
Molecular Weight487.78 g/mol
Exact Mass486.06
IUPAC Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)c(Cl)c1C1CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C20H22BrClF2N4O/c21-15-4-2-1-3-14(15)11-26-7-9-27(10-8-26)16(29)12-28-19(13-5-6-13)17(22)18(25-28)20(23)24/h1-4,13,20H,5-12H2
InChIKeyKMBZQMDHCIEGRG-UHFFFAOYSA-N
XLogP4.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331669
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19526769
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531497
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527555
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526889
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499621
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 19333479
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone (CID 19333521) is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1nc(C(F)F)c(Cl)c1C1CC1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KMBZQMDHCIEGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClF2N4O/c21-15-4-2-1-3-14(15)11-26-7-9-27(10-8-26)16(29)12-28-19(13-5-6-13)17(22)18(25-28)20(23)24/h1-4,13,20H,5-12H2.
What are the key properties of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 487.78 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 19333521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).