methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate

C16H17N3O3 — CID 1475678

IUPACmethyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C16H17N3O3/c1-11-3-5-12(6-4-11)10-18-7-8-19-14(15(18)20)9-13(17-19)16(21)22-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyFKLGLCGZEFTSSW-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.63
Rot. Bonds3

About methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 1475678) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID1475678
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C16H17N3O3/c1-11-3-5-12(6-4-11)10-18-7-8-19-14(15(18)20)9-13(17-19)16(21)22-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyFKLGLCGZEFTSSW-UHFFFAOYSA-N
XLogP1.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
Methyl 5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475683
Methyl 5-(2-chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475684
Methyl 5-(3-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475692
Ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887277
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
5-(2-Chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 1474570
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
ethyl 5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26227076
Ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (CID 1475678) is methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O.
What is the InChIKey of methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is FKLGLCGZEFTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-3-5-12(6-4-11)10-18-7-8-19-14(15(18)20)9-13(17-19)16(21)22-2/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 1475678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).