2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate

C18H20N4O3 — CID 47069500

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCCn2nc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C18H20N4O3/c1-4-21-17(23)15-8-6-5-7-14(15)16(20-21)18(24)25-10-9-22-13(3)11-12(2)19-22/h5-8,11H,4,9-10H2,1-3H3
InChIKeyLLNNQGQXIVYJHJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.09
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 47069500) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID47069500
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCCn2nc(C)cc2C)c2ccccc2c1=O
InChIInChI=1S/C18H20N4O3/c1-4-21-17(23)15-8-6-5-7-14(15)16(20-21)18(24)25-10-9-22-13(3)11-12(2)19-22/h5-8,11H,4,9-10H2,1-3H3
InChIKeyLLNNQGQXIVYJHJ-UHFFFAOYSA-N
XLogP2.09
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889
(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270576
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7628214
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 47069500) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCCn2nc(C)cc2C)c2ccccc2c1=O.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LLNNQGQXIVYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-21-17(23)15-8-6-5-7-14(15)16(20-21)18(24)25-10-9-22-13(3)11-12(2)19-22/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 47069500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).