4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

C15H12N4O2 — CID 2114581

IUPAC4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccccn1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H12N4O2/c20-14-12-7-2-1-6-11(12)13(18-19-14)15(21)17-9-10-5-3-4-8-16-10/h1-8H,9H2,(H,17,21)(H,19,20)
InChIKeyCRUKUMDFDUIXAX-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.25
Rot. Bonds3

About 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (PubChem CID 2114581) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
PubChem CID2114581
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccccn1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H12N4O2/c20-14-12-7-2-1-6-11(12)13(18-19-14)15(21)17-9-10-5-3-4-8-16-10/h1-8H,9H2,(H,17,21)(H,19,20)
InChIKeyCRUKUMDFDUIXAX-UHFFFAOYSA-N
XLogP1.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (CID 2114581) is 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is O=C(NCc1ccccn1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is CRUKUMDFDUIXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-14-12-7-2-1-6-11(12)13(18-19-14)15(21)17-9-10-5-3-4-8-16-10/h1-8H,9H2,(H,17,21)(H,19,20).
What are the key properties of 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2114581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).