1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one

C22H26ClF3N4O — CID 19540407

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClF3N4O/c1-15(13-30-19(16-6-7-16)12-20(27-30)22(24,25)26)21(31)29-10-8-28(9-11-29)14-17-4-2-3-5-18(17)23/h2-5,12,15-16H,6-11,13-14H2,1H3
InChIKeyCBZUBCCQVHYDDO-UHFFFAOYSA-N
MW454.92 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one

1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 19540407) has the molecular formula C22H26ClF3N4O and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID19540407
Molecular FormulaC22H26ClF3N4O
Molecular Weight454.92 g/mol
Exact Mass454.17
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClF3N4O/c1-15(13-30-19(16-6-7-16)12-20(27-30)22(24,25)26)21(31)29-10-8-28(9-11-29)14-17-4-2-3-5-18(17)23/h2-5,12,15-16H,6-11,13-14H2,1H3
InChIKeyCBZUBCCQVHYDDO-UHFFFAOYSA-N
XLogP4.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540409
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19540414
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560180
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-N-(1-phenylethyl)propanamide
CID 19570652
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527642
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19335223
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanethioamide
CID 19616581
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45154034
N-(4-acetylphenyl)-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanamide
CID 19570636
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536294

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one (CID 19540407) is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is CBZUBCCQVHYDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O/c1-15(13-30-19(16-6-7-16)12-20(27-30)22(24,25)26)21(31)29-10-8-28(9-11-29)14-17-4-2-3-5-18(17)23/h2-5,12,15-16H,6-11,13-14H2,1H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one?
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 454.92 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 19540407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).