(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C18H20N2O3 — CID 71859626

IUPAC(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OC2(C3CC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C18H20N2O3/c1-11(2)20-16(21)14-6-4-3-5-13(14)15(19-20)17(22)23-18(9-10-18)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNPWHYDYLIIEYDJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.08
Rot. Bonds4

About (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 71859626) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID71859626
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OC2(C3CC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C18H20N2O3/c1-11(2)20-16(21)14-6-4-3-5-13(14)15(19-20)17(22)23-18(9-10-18)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNPWHYDYLIIEYDJ-UHFFFAOYSA-N
XLogP3.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534738
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534857
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71944363
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682748
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 71859626) is (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OC2(C3CC3)CC2)c2ccccc2c1=O.
What is the InChIKey of (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is NPWHYDYLIIEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)20-16(21)14-6-4-3-5-13(14)15(19-20)17(22)23-18(9-10-18)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 71859626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).