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

C18H17ClF6N4O — CID 21071099

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF6N4O/c1-11-15(19)16(18(23,24)25)26-29(11)10-14(30)28-8-6-27(7-9-28)13-4-2-12(3-5-13)17(20,21)22/h2-5H,6-10H2,1H3
InChIKeyOQDNRWTXJVMQRZ-UHFFFAOYSA-N
MW454.80 g/mol
LogP4.23
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 21071099) has the molecular formula C18H17ClF6N4O and a molecular weight of 454.80 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID21071099
Molecular FormulaC18H17ClF6N4O
Molecular Weight454.80 g/mol
Exact Mass454.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF6N4O/c1-11-15(19)16(18(23,24)25)26-29(11)10-14(30)28-8-6-27(7-9-28)13-4-2-12(3-5-13)17(20,21)22/h2-5H,6-10H2,1H3
InChIKeyOQDNRWTXJVMQRZ-UHFFFAOYSA-N
XLogP4.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 21071099) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is OQDNRWTXJVMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF6N4O/c1-11-15(19)16(18(23,24)25)26-29(11)10-14(30)28-8-6-27(7-9-28)13-4-2-12(3-5-13)17(20,21)22/h2-5H,6-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 454.80 g/mol, XLogP of 4.23, 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 21071099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).