2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C17H18ClF3N4O — CID 21071066

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-12-15(18)16(17(19,20)21)22-25(12)11-14(26)24-9-7-23(8-10-24)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyLCTCYAGFVOXOAL-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.21
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 21071066) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID21071066
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-12-15(18)16(17(19,20)21)22-25(12)11-14(26)24-9-7-23(8-10-24)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyLCTCYAGFVOXOAL-UHFFFAOYSA-N
XLogP3.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 762228
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
(4-Chloro-2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 6464474
1-[4-(4-Bromo-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1yl)-ethanone
CID 21070982
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethanone
CID 21071094
1-(2-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791424
1-(4-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791750
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-nitro-phenyl)-piperazin-1-yl]ethanone
CID 21071098
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 21071099
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-m-tolyl-piperazin-1-yl)-ethanone
CID 21071106

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 21071066) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LCTCYAGFVOXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-12-15(18)16(17(19,20)21)22-25(12)11-14(26)24-9-7-23(8-10-24)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 386.81 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 21071066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).