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

C21H23ClFN5O4 — CID 46077391

IUPACethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)CC1
InChIInChI=1S/C21H23ClFN5O4/c1-2-32-21(31)26-8-6-25(7-9-26)19(29)17-12-18-20(30)27(10-11-28(18)24-17)13-14-15(22)4-3-5-16(14)23/h3-5,12H,2,6-11,13H2,1H3
InChIKeyIHMBTTWRSVYCCW-UHFFFAOYSA-N
MW463.90 g/mol
LogP2.25
Rot. Bonds4

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

ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 46077391) has the molecular formula C21H23ClFN5O4 and a molecular weight of 463.90 g/mol. Its IUPAC name is ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate
PubChem CID46077391
Molecular FormulaC21H23ClFN5O4
Molecular Weight463.90 g/mol
Exact Mass463.14
IUPAC Nameethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)CC1
InChIInChI=1S/C21H23ClFN5O4/c1-2-32-21(31)26-8-6-25(7-9-26)19(29)17-12-18-20(30)27(10-11-28(18)24-17)13-14-15(22)4-3-5-16(14)23/h3-5,12H,2,6-11,13H2,1H3
InChIKeyIHMBTTWRSVYCCW-UHFFFAOYSA-N
XLogP2.25
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate (CID 46077391) is ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)CC1.
What is the InChIKey of ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is IHMBTTWRSVYCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4/c1-2-32-21(31)26-8-6-25(7-9-26)19(29)17-12-18-20(30)27(10-11-28(18)24-17)13-14-15(22)4-3-5-16(14)23/h3-5,12H,2,6-11,13H2,1H3.
What are the key properties of ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46077391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).