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

C18H18ClF3N4O2 — CID 1349977

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-12-15(19)16(18(20,21)22)23-26(12)11-14(27)24-7-9-25(10-8-24)17(28)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyPRMHTLRRSMUGEA-UHFFFAOYSA-N
MW414.82 g/mol
LogP2.85
Rot. Bonds3

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

1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 1349977) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID1349977
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-12-15(19)16(18(20,21)22)23-26(12)11-14(27)24-7-9-25(10-8-24)17(28)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyPRMHTLRRSMUGEA-UHFFFAOYSA-N
XLogP2.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 1349977) is 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is PRMHTLRRSMUGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-12-15(19)16(18(20,21)22)23-26(12)11-14(27)24-7-9-25(10-8-24)17(28)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 414.82 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 1349977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).