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

C22H25FN4O4 — CID 46077210

IUPACethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2F)C3=O)C1
InChIInChI=1S/C22H25FN4O4/c1-2-31-22(30)16-7-5-9-25(14-16)20(28)18-12-19-21(29)26(10-11-27(19)24-18)13-15-6-3-4-8-17(15)23/h3-4,6,8,12,16H,2,5,7,9-11,13-14H2,1H3
InChIKeyNDLGHTOJWWXKEB-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 46077210) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
PubChem CID46077210
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Nameethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2F)C3=O)C1
InChIInChI=1S/C22H25FN4O4/c1-2-31-22(30)16-7-5-9-25(14-16)20(28)18-12-19-21(29)26(10-11-27(19)24-18)13-15-6-3-4-8-17(15)23/h3-4,6,8,12,16H,2,5,7,9-11,13-14H2,1H3
InChIKeyNDLGHTOJWWXKEB-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-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (CID 46077210) is ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccccc2F)C3=O)C1.
What is the InChIKey of ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is NDLGHTOJWWXKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-2-31-22(30)16-7-5-9-25(14-16)20(28)18-12-19-21(29)26(10-11-27(19)24-18)13-15-6-3-4-8-17(15)23/h3-4,6,8,12,16H,2,5,7,9-11,13-14H2,1H3.
What are the key properties of ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-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-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46077210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).