[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C20H19N3O4 — CID 7541662

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C1CC1
InChIInChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-27-20(26)18-14-5-3-4-6-15(14)19(25)22-21-18/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25)
InChIKeyVRCAHLJMBNLADP-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.72
Rot. Bonds5

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7541662) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7541662
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C1CC1
InChIInChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-27-20(26)18-14-5-3-4-6-15(14)19(25)22-21-18/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25)
InChIKeyVRCAHLJMBNLADP-UHFFFAOYSA-N
XLogP2.72
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648693
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40518349
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7541662) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is VRCAHLJMBNLADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-27-20(26)18-14-5-3-4-6-15(14)19(25)22-21-18/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25).
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7541662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).