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

C15H16ClF3N6O — CID 21071110

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16ClF3N6O/c1-10-12(16)13(15(17,18)19)22-25(10)9-11(26)23-5-7-24(8-6-23)14-20-3-2-4-21-14/h2-4H,5-9H2,1H3
InChIKeyRNBRZZYXNKAENI-UHFFFAOYSA-N
MW388.78 g/mol
LogP2.00
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 21071110) has the molecular formula C15H16ClF3N6O and a molecular weight of 388.78 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID21071110
Molecular FormulaC15H16ClF3N6O
Molecular Weight388.78 g/mol
Exact Mass388.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16ClF3N6O/c1-10-12(16)13(15(17,18)19)22-25(10)9-11(26)23-5-7-24(8-6-23)14-20-3-2-4-21-14/h2-4H,5-9H2,1H3
InChIKeyRNBRZZYXNKAENI-UHFFFAOYSA-N
XLogP2.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 21071110) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RNBRZZYXNKAENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O/c1-10-12(16)13(15(17,18)19)22-25(10)9-11(26)23-5-7-24(8-6-23)14-20-3-2-4-21-14/h2-4H,5-9H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 388.78 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 21071110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).