ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C19H20F4N4O3 — CID 58778004

IUPACethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C19H20F4N4O3/c1-2-30-18(29)15-11-27(24-17(15)19(21,22)23)12-16(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyOMTPOVVFJOLQAZ-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.57
Rot. Bonds5

About ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 58778004) has the molecular formula C19H20F4N4O3 and a molecular weight of 428.39 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID58778004
Molecular FormulaC19H20F4N4O3
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C19H20F4N4O3/c1-2-30-18(29)15-11-27(24-17(15)19(21,22)23)12-16(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyOMTPOVVFJOLQAZ-UHFFFAOYSA-N
XLogP2.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 58778004) is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is OMTPOVVFJOLQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O3/c1-2-30-18(29)15-11-27(24-17(15)19(21,22)23)12-16(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 428.39 g/mol, XLogP of 2.57, 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]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58778004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).