N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide

C20H20N4O2 — CID 69090309

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 69090309) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 69090309
• Molecular Formula: C20H20N4O2
• Molecular Weight: 348.41 g/mol
• Exact Mass: 348.16
• IUPAC Name: N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide
• SMILES: O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc[nH]1
• InChI: InChI=1S/C20H20N4O2/c25-19-16-8-2-1-7-15(16)18(23-24-19)12-13-5-3-6-14(11-13)22-20(26)17-9-4-10-21-17/h3-6,9-11,21H,1-2,7-8,12H2,(H,22,26)(H,24,25)
• InChIKey: SSCZIDRSJBEBGN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 90.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.41
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide (CID 69090309) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide is O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc[nH]1.

What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is SSCZIDRSJBEBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-16-8-2-1-7-15(16)18(23-24-19)12-13-5-3-6-14(11-13)22-20(26)17-9-4-10-21-17/h3-6,9-11,21H,1-2,7-8,12H2,(H,22,26)(H,24,25).

What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide?

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 69090309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).