4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide

C14H13N3O2 — CID 103708902

IUPAC4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
SMILESC#CCCCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O2/c1-2-3-6-9-15-14(19)12-10-7-4-5-8-11(10)13(18)17-16-12/h1,4-5,7-8H,3,6,9H2,(H,15,19)(H,17,18)
InChIKeyDXUNOXCOZIHGSP-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.07
Rot. Bonds4

About 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide

4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide (PubChem CID 103708902) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
PubChem CID103708902
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
SMILESC#CCCCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O2/c1-2-3-6-9-15-14(19)12-10-7-4-5-8-11(10)13(18)17-16-12/h1,4-5,7-8H,3,6,9H2,(H,15,19)(H,17,18)
InChIKeyDXUNOXCOZIHGSP-UHFFFAOYSA-N
XLogP1.07
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 103767680
N-[2-(2-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 27847901
4-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3H-phthalazine-1-carboxamide
CID 46598237
N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 102685137
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24683439
4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
CID 55652639
N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18165861
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17418655
N-[2-(1H-imidazol-2-yl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 115619996
1-methyl-N-pent-4-ynylindazole-3-carboxamide
CID 106223254

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide (CID 103708902) is 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide is C#CCCCNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide?
The InChIKey is DXUNOXCOZIHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-3-6-9-15-14(19)12-10-7-4-5-8-11(10)13(18)17-16-12/h1,4-5,7-8H,3,6,9H2,(H,15,19)(H,17,18).
What are the key properties of 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide?
4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 103708902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).