5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one

C15H20F2N6O — CID 171993178

IUPAC5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1cc(CN2CCN(c3cnn(C)c(=O)c3)CC2)c(C(F)F)n1
InChIInChI=1S/C15H20F2N6O/c1-20-9-11(14(19-20)15(16)17)10-22-3-5-23(6-4-22)12-7-13(24)21(2)18-8-12/h7-9,15H,3-6,10H2,1-2H3
InChIKeyJNDNKLYTLJUIKN-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.77
Rot. Bonds4

About 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one

5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 171993178) has the molecular formula C15H20F2N6O and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID171993178
Molecular FormulaC15H20F2N6O
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Name5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1cc(CN2CCN(c3cnn(C)c(=O)c3)CC2)c(C(F)F)n1
InChIInChI=1S/C15H20F2N6O/c1-20-9-11(14(19-20)15(16)17)10-22-3-5-23(6-4-22)12-7-13(24)21(2)18-8-12/h7-9,15H,3-6,10H2,1-2H3
InChIKeyJNDNKLYTLJUIKN-UHFFFAOYSA-N
XLogP0.77
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one (CID 171993178) is 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one is Cn1cc(CN2CCN(c3cnn(C)c(=O)c3)CC2)c(C(F)F)n1.
What is the InChIKey of 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is JNDNKLYTLJUIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O/c1-20-9-11(14(19-20)15(16)17)10-22-3-5-23(6-4-22)12-7-13(24)21(2)18-8-12/h7-9,15H,3-6,10H2,1-2H3.
What are the key properties of 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 338.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).