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

C21H22Cl2F4N4O — CID 19536257

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C21H22Cl2F4N4O/c1-12(31-18(13-5-6-13)17(23)19(28-31)21(25,26)27)20(32)30-9-7-29(8-10-30)11-14-15(22)3-2-4-16(14)24/h2-4,12-13H,5-11H2,1H3
InChIKeySUWJCBIWKAYHEZ-UHFFFAOYSA-N
MW493.33 g/mol
LogP5.13
Rot. Bonds5

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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19536257) has the molecular formula C21H22Cl2F4N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19536257
Molecular FormulaC21H22Cl2F4N4O
Molecular Weight493.33 g/mol
Exact Mass492.11
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C21H22Cl2F4N4O/c1-12(31-18(13-5-6-13)17(23)19(28-31)21(25,26)27)20(32)30-9-7-29(8-10-30)11-14-15(22)3-2-4-16(14)24/h2-4,12-13H,5-11H2,1H3
InChIKeySUWJCBIWKAYHEZ-UHFFFAOYSA-N
XLogP5.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.13
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-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
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-(trifluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 19535247
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]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531688
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
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-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
CID 19553811
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is SUWJCBIWKAYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F4N4O/c1-12(31-18(13-5-6-13)17(23)19(28-31)21(25,26)27)20(32)30-9-7-29(8-10-30)11-14-15(22)3-2-4-16(14)24/h2-4,12-13H,5-11H2,1H3.
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 493.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).