6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one

C18H18F3N7O — CID 126930084

IUPAC6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4cc(C(F)(F)F)ncn4)C3)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-11-5-12(2)28(24-11)15-3-4-17(29)27(25-15)9-13-7-26(8-13)16-6-14(18(19,20)21)22-10-23-16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyOJVUSFSWVRGHOT-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.99
Rot. Bonds4

About 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one

6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126930084) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126930084
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4cc(C(F)(F)F)ncn4)C3)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-11-5-12(2)28(24-11)15-3-4-17(29)27(25-15)9-13-7-26(8-13)16-6-14(18(19,20)21)22-10-23-16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyOJVUSFSWVRGHOT-UHFFFAOYSA-N
XLogP1.99
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126930084) is 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4cc(C(F)(F)F)ncn4)C3)n2)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is OJVUSFSWVRGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-11-5-12(2)28(24-11)15-3-4-17(29)27(25-15)9-13-7-26(8-13)16-6-14(18(19,20)21)22-10-23-16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one?
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 405.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126930084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).