3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide

C21H22N4O2 — CID 24686495

IUPAC3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O2/c1-2-25-21(27)16-10-4-3-9-15(16)19(23-25)20(26)22-17-11-5-6-12-18(17)24-13-7-8-14-24/h3-6,9-12H,2,7-8,13-14H2,1H3,(H,22,26)
InChIKeyRJCIRPVSLBLECQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.27
Rot. Bonds4

About 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide

3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide (PubChem CID 24686495) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
PubChem CID24686495
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O2/c1-2-25-21(27)16-10-4-3-9-15(16)19(23-25)20(26)22-17-11-5-6-12-18(17)24-13-7-8-14-24/h3-6,9-12H,2,7-8,13-14H2,1H3,(H,22,26)
InChIKeyRJCIRPVSLBLECQ-UHFFFAOYSA-N
XLogP3.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide (CID 24686495) is 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide is CCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
The InChIKey is RJCIRPVSLBLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-25-21(27)16-10-4-3-9-15(16)19(23-25)20(26)22-17-11-5-6-12-18(17)24-13-7-8-14-24/h3-6,9-12H,2,7-8,13-14H2,1H3,(H,22,26).
What are the key properties of 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide?
3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 24686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).