3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one

C21H23FN4O2 — CID 70742762

IUPAC3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cn(-c2cccc(F)c2)nc1-c1ccc(C)o1
InChIInChI=1S/C21H23FN4O2/c1-3-18-21(27)23-9-10-25(18)12-15-13-26(17-6-4-5-16(22)11-17)24-20(15)19-8-7-14(2)28-19/h4-8,11,13,18H,3,9-10,12H2,1-2H3,(H,23,27)
InChIKeyKDAIBAFNPWNTEB-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.29
Rot. Bonds5

About 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one

3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one (PubChem CID 70742762) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one
PubChem CID70742762
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cn(-c2cccc(F)c2)nc1-c1ccc(C)o1
InChIInChI=1S/C21H23FN4O2/c1-3-18-21(27)23-9-10-25(18)12-15-13-26(17-6-4-5-16(22)11-17)24-20(15)19-8-7-14(2)28-19/h4-8,11,13,18H,3,9-10,12H2,1-2H3,(H,23,27)
InChIKeyKDAIBAFNPWNTEB-UHFFFAOYSA-N
XLogP3.29
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one (CID 70742762) is 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one is CCC1C(=O)NCCN1Cc1cn(-c2cccc(F)c2)nc1-c1ccc(C)o1.
What is the InChIKey of 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one?
The InChIKey is KDAIBAFNPWNTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-18-21(27)23-9-10-25(18)12-15-13-26(17-6-4-5-16(22)11-17)24-20(15)19-8-7-14(2)28-19/h4-8,11,13,18H,3,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one?
3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one has a molecular weight of 382.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 70742762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).