N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide

C16H16N4O3 — CID 71924926

IUPACN-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCCc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)on1
InChIInChI=1S/C16H16N4O3/c1-2-3-6-10-9-13(23-20-10)17-16(22)14-11-7-4-5-8-12(11)15(21)19-18-14/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,21)
InChIKeyFPTDTWZQNBIGJJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.51
Rot. Bonds5

About N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 71924926) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID71924926
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCCCc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)on1
InChIInChI=1S/C16H16N4O3/c1-2-3-6-10-9-13(23-20-10)17-16(22)14-11-7-4-5-8-12(11)15(21)19-18-14/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,21)
InChIKeyFPTDTWZQNBIGJJ-UHFFFAOYSA-N
XLogP2.51
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 71924926) is N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide is CCCCc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)on1.
What is the InChIKey of N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is FPTDTWZQNBIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-2-3-6-10-9-13(23-20-10)17-16(22)14-11-7-4-5-8-12(11)15(21)19-18-14/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,21).
What are the key properties of N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 71924926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).