ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate

C20H27FN4O3 — CID 143061896

IUPACethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=CC(C)N(C)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O3/c1-4-28-20(27)18-13-15(2)22(3)25(18)14-19(26)24-11-9-23(10-12-24)17-7-5-16(21)6-8-17/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyWGTXCRYCPCVSKW-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.47
Rot. Bonds5

About ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate

ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate (PubChem CID 143061896) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate
PubChem CID143061896
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=CC(C)N(C)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O3/c1-4-28-20(27)18-13-15(2)22(3)25(18)14-19(26)24-11-9-23(10-12-24)17-7-5-16(21)6-8-17/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyWGTXCRYCPCVSKW-UHFFFAOYSA-N
XLogP1.47
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-3-morpholin-4-yl-2H-pyrrol-5-one
CID 10199128
5-(4-(4-fluorophenyl)piperazine-1-carbonyl)-2H-pyran-2-one
CID 662181
Ethyl 2-[4-(4-fluorophenyl)piperazinyl]acetate
CID 753925
Propionanilide, N-(1-(morpholinocarbonyl)ethyl)-
CID 3024725
Ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 12096710
Methyl 4-oxo-4-(4-phenyl-1-piperazinyl)-2-butenoate
CID 851903
1-(4-Fluorophenyl)-3-(morpholin-4-yl)-1H-pyrrole-2,5-dione
CID 4197230
Ethyl 2-[4-(3-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716381
Ethyl 2-[4-(2-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716589
Ethyl [4-(4-fluorophenyl)-1-piperazinyl](oxo)acetate
CID 2168543
Ethyl 6-(4-(2-fluorophenyl)piperazine-1-yl)-3(2h)-pyridazinone-2-ylacetate
CID 12096709
Ethyl [4-(2-fluorophenyl)piperazin-1-yl]acetate
CID 22199124

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate (CID 143061896) is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate is CCOC(=O)C1=CC(C)N(C)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate?
The InChIKey is WGTXCRYCPCVSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-4-28-20(27)18-13-15(2)22(3)25(18)14-19(26)24-11-9-23(10-12-24)17-7-5-16(21)6-8-17/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate?
ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate is sourced from PubChem (CID 143061896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).