1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C21H23ClF4N4O — CID 19536233

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H23ClF4N4O/c1-13(30-18(14-5-6-14)11-19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-15-16(22)3-2-4-17(15)23/h2-4,11,13-14H,5-10,12H2,1H3
InChIKeyITMASTSSZXXRMI-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.48
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 19536233) has the molecular formula C21H23ClF4N4O and a molecular weight of 458.89 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID19536233
Molecular FormulaC21H23ClF4N4O
Molecular Weight458.89 g/mol
Exact Mass458.15
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H23ClF4N4O/c1-13(30-18(14-5-6-14)11-19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-15-16(22)3-2-4-17(15)23/h2-4,11,13-14H,5-10,12H2,1H3
InChIKeyITMASTSSZXXRMI-UHFFFAOYSA-N
XLogP4.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylpyrazol-1-yl)propan-1-one
CID 19536495
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
CID 19540407
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
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-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540409
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563872
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-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536241
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19520941

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 19536233) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is ITMASTSSZXXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O/c1-13(30-18(14-5-6-14)11-19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-15-16(22)3-2-4-17(15)23/h2-4,11,13-14H,5-10,12H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 458.89 g/mol, XLogP of 4.48, 5 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-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 19536233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).