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

C15H14ClN3O3 — CID 1475684

IUPACmethyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C15H14ClN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-4-2-3-5-11(10)16/h2-5,8H,6-7,9H2,1H3
InChIKeyOCKPZRVJYVPZSC-UHFFFAOYSA-N
MW319.75 g/mol
LogP1.98
Rot. Bonds3

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

methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 1475684) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID1475684
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Namemethyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C15H14ClN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-4-2-3-5-11(10)16/h2-5,8H,6-7,9H2,1H3
InChIKeyOCKPZRVJYVPZSC-UHFFFAOYSA-N
XLogP1.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-{[(2,4-dichlorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylate
CID 998875
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
Methyl 5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475683
5-(2-Chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 1474570
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
Ethyl 2-(2-chlorobenzoyl)-5-methylpyrazole-3-carboxylate
CID 2743516
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969
dimethyl 1-(2,4-dichlorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 2231292
Ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260979

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (CID 1475684) is methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O.
What is the InChIKey of methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is OCKPZRVJYVPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-4-2-3-5-11(10)16/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 1475684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).