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

C22H25FN4O4 — CID 46169202

IUPACethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C22H25FN4O4/c1-2-31-22(30)16-6-8-25(9-7-16)20(28)18-13-19-21(29)26(10-11-27(19)24-18)14-15-4-3-5-17(23)12-15/h3-5,12-13,16H,2,6-11,14H2,1H3
InChIKeyIEWLLZWUECMVHO-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 46169202) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
PubChem CID46169202
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Nameethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C22H25FN4O4/c1-2-31-22(30)16-6-8-25(9-7-16)20(28)18-13-19-21(29)26(10-11-27(19)24-18)14-15-4-3-5-17(23)12-15/h3-5,12-13,16H,2,6-11,14H2,1H3
InChIKeyIEWLLZWUECMVHO-UHFFFAOYSA-N
XLogP2.09
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate (CID 46169202) is ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2cccc(F)c2)C3=O)CC1.
What is the InChIKey of ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is IEWLLZWUECMVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-2-31-22(30)16-6-8-25(9-7-16)20(28)18-13-19-21(29)26(10-11-27(19)24-18)14-15-4-3-5-17(23)12-15/h3-5,12-13,16H,2,6-11,14H2,1H3.
What are the key properties of ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46169202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).