1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

C18H18F4N4O2 — CID 46901908

IUPAC1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyMEFMKXUHBCMRKM-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.22
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 46901908) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID46901908
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyMEFMKXUHBCMRKM-UHFFFAOYSA-N
XLogP2.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 7695693
Ab-chfupyca
CID 122213879
[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
CID 2471334
[4-(2-Fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6467697
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24810866
2-(4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810867
2-(4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810870
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-trifluoromethylphenyl)ethanone
CID 24811182
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24811184
2-[4-(4-Chloro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811298

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 46901908) is 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is Cn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MEFMKXUHBCMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 398.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46901908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).