2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

C20H21Cl2F3N4O — CID 19527642

IUPAC2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H21Cl2F3N4O/c21-15-4-1-13(9-16(15)22)11-27-5-7-28(8-6-27)19(30)12-29-17(14-2-3-14)10-18(26-29)20(23,24)25/h1,4,9-10,14H,2-3,5-8,11-12H2
InChIKeyJTZUQVBPLYRJCU-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.43
Rot. Bonds5

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19527642) has the molecular formula C20H21Cl2F3N4O and a molecular weight of 461.32 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19527642
Molecular FormulaC20H21Cl2F3N4O
Molecular Weight461.32 g/mol
Exact Mass460.10
IUPAC Name2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H21Cl2F3N4O/c21-15-4-1-13(9-16(15)22)11-27-5-7-28(8-6-27)19(30)12-29-17(14-2-3-14)10-18(26-29)20(23,24)25/h1,4,9-10,14H,2-3,5-8,11-12H2
InChIKeyJTZUQVBPLYRJCU-UHFFFAOYSA-N
XLogP4.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560180
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-one
CID 19540407
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19526311
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540409
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-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19563906
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 843513
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19535075
1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19531297

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone (CID 19527642) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JTZUQVBPLYRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O/c21-15-4-1-13(9-16(15)22)11-27-5-7-28(8-6-27)19(30)12-29-17(14-2-3-14)10-18(26-29)20(23,24)25/h1,4,9-10,14H,2-3,5-8,11-12H2.
What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 461.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19527642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).