4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one

C15H17F3N6O — CID 56880788

IUPAC4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1cc(N2CCN(c3nccc(CCC(F)(F)F)n3)CC2)cn[nH]1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)3-1-11-2-4-19-14(21-11)24-7-5-23(6-8-24)12-9-13(25)22-20-10-12/h2,4,9-10H,1,3,5-8H2,(H,22,25)
InChIKeyBIPUWIPRJWEVHM-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.38
Rot. Bonds4

About 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one

4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 56880788) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID56880788
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1cc(N2CCN(c3nccc(CCC(F)(F)F)n3)CC2)cn[nH]1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)3-1-11-2-4-19-14(21-11)24-7-5-23(6-8-24)12-9-13(25)22-20-10-12/h2,4,9-10H,1,3,5-8H2,(H,22,25)
InChIKeyBIPUWIPRJWEVHM-UHFFFAOYSA-N
XLogP1.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one (CID 56880788) is 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one is O=c1cc(N2CCN(c3nccc(CCC(F)(F)F)n3)CC2)cn[nH]1.
What is the InChIKey of 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is BIPUWIPRJWEVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c16-15(17,18)3-1-11-2-4-19-14(21-11)24-7-5-23(6-8-24)12-9-13(25)22-20-10-12/h2,4,9-10H,1,3,5-8H2,(H,22,25).
What are the key properties of 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one?
4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 354.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 56880788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).