6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

C14H15F3N4O3 — CID 56797442

IUPAC6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESO=C1CN(C(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CCN1
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)9-5-10(8-1-2-8)19-21(13(9)24)7-12(23)20-4-3-18-11(22)6-20/h5,8H,1-4,6-7H2,(H,18,22)
InChIKeyAOSSQJDTFQBMHH-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.10
Rot. Bonds3

About 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 56797442) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID56797442
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESO=C1CN(C(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CCN1
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)9-5-10(8-1-2-8)19-21(13(9)24)7-12(23)20-4-3-18-11(22)6-20/h5,8H,1-4,6-7H2,(H,18,22)
InChIKeyAOSSQJDTFQBMHH-UHFFFAOYSA-N
XLogP0.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (CID 56797442) is 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is O=C1CN(C(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CCN1.
What is the InChIKey of 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is AOSSQJDTFQBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c15-14(16,17)9-5-10(8-1-2-8)19-21(13(9)24)7-12(23)20-4-3-18-11(22)6-20/h5,8H,1-4,6-7H2,(H,18,22).
What are the key properties of 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 344.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56797442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).