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

C18H20ClF3N4O — CID 21071106

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O/c1-12-4-3-5-14(10-12)24-6-8-25(9-7-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWNQNOAKGEJFHNI-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.52
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 21071106) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID21071106
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O/c1-12-4-3-5-14(10-12)24-6-8-25(9-7-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWNQNOAKGEJFHNI-UHFFFAOYSA-N
XLogP3.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 21071106) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is WNQNOAKGEJFHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-12-4-3-5-14(10-12)24-6-8-25(9-7-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 400.83 g/mol, XLogP of 3.52, 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-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).