(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C20H17N3O3 — CID 4815697

IUPAC(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)Oc2ccc(C#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O3/c1-13(2)12-23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3
InChIKeyLEHIMFVEZBVQJA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.14
Rot. Bonds4

About (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 4815697) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID4815697
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)Oc2ccc(C#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O3/c1-13(2)12-23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3
InChIKeyLEHIMFVEZBVQJA-UHFFFAOYSA-N
XLogP3.14
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 4815697) is (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)Oc2ccc(C#N)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is LEHIMFVEZBVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13(2)12-23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(11-21)8-10-15/h3-10,13H,12H2,1-2H3.
What are the key properties of (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4815697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).