ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate

C23H25F3N4O4 — CID 46077344

IUPACethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-6-4-8-28(14-16)20(31)18-12-19-21(32)29(9-10-30(19)27-18)13-15-5-3-7-17(11-15)23(24,25)26/h3,5,7,11-12,16H,2,4,6,8-10,13-14H2,1H3
InChIKeyMYEDEHRXSSRXMR-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.97
Rot. Bonds5

About ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 46077344) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
PubChem CID46077344
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Nameethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-6-4-8-28(14-16)20(31)18-12-19-21(32)29(9-10-30(19)27-18)13-15-5-3-7-17(11-15)23(24,25)26/h3,5,7,11-12,16H,2,4,6,8-10,13-14H2,1H3
InChIKeyMYEDEHRXSSRXMR-UHFFFAOYSA-N
XLogP2.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (CID 46077344) is ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)C1.
What is the InChIKey of ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is MYEDEHRXSSRXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-6-4-8-28(14-16)20(31)18-12-19-21(32)29(9-10-30(19)27-18)13-15-5-3-7-17(11-15)23(24,25)26/h3,5,7,11-12,16H,2,4,6,8-10,13-14H2,1H3.
What are the key properties of ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46077344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).