5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

C16H16ClFN4O3 — CID 46077412

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCCONC(=O)c1cc2n(n1)CCN(Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C16H16ClFN4O3/c1-2-25-20-15(23)13-8-14-16(24)21(6-7-22(14)19-13)9-10-11(17)4-3-5-12(10)18/h3-5,8H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyUIONBIXGEMFDGC-UHFFFAOYSA-N
MW366.78 g/mol
LogP2.01
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 46077412) has the molecular formula C16H16ClFN4O3 and a molecular weight of 366.78 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID46077412
Molecular FormulaC16H16ClFN4O3
Molecular Weight366.78 g/mol
Exact Mass366.09
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCCONC(=O)c1cc2n(n1)CCN(Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C16H16ClFN4O3/c1-2-25-20-15(23)13-8-14-16(24)21(6-7-22(14)19-13)9-10-11(17)4-3-5-12(10)18/h3-5,8H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyUIONBIXGEMFDGC-UHFFFAOYSA-N
XLogP2.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46169918
5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-N-(2-piperidin-1-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077388
5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 93006169
(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide
CID 93008790
5-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[(2R)-4-phenylbutan-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 93006238
N-(1-benzylpiperidin-4-yl)-5-[(2,6-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077623
5-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 24716003
5-[(2-chlorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077476
5-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875275
5-[(2-fluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42876400
N-cyclohexyl-5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077194
5-[(4-chlorophenyl)methyl]-N,N-diethyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875171

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (CID 46077412) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is CCONC(=O)c1cc2n(n1)CCN(Cc1c(F)cccc1Cl)C2=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is UIONBIXGEMFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3/c1-2-25-20-15(23)13-8-14-16(24)21(6-7-22(14)19-13)9-10-11(17)4-3-5-12(10)18/h3-5,8H,2,6-7,9H2,1H3,(H,20,23).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 366.78 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 46077412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).