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

C19H19F3N6O — CID 126930015

IUPAC6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ccc(C(F)(F)F)cn4)C3)n2)n1
InChIInChI=1S/C19H19F3N6O/c1-12-7-13(2)28(24-12)17-5-6-18(29)27(25-17)11-14-9-26(10-14)16-4-3-15(8-23-16)19(20,21)22/h3-8,14H,9-11H2,1-2H3
InChIKeyHHCGRESLKIEHHY-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.60
Rot. Bonds4

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

6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126930015) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126930015
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ccc(C(F)(F)F)cn4)C3)n2)n1
InChIInChI=1S/C19H19F3N6O/c1-12-7-13(2)28(24-12)17-5-6-18(29)27(25-17)11-14-9-26(10-14)16-4-3-15(8-23-16)19(20,21)22/h3-8,14H,9-11H2,1-2H3
InChIKeyHHCGRESLKIEHHY-UHFFFAOYSA-N
XLogP2.60
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126930015) is 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ccc(C(F)(F)F)cn4)C3)n2)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is HHCGRESLKIEHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-12-7-13(2)28(24-12)17-5-6-18(29)27(25-17)11-14-9-26(10-14)16-4-3-15(8-23-16)19(20,21)22/h3-8,14H,9-11H2,1-2H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one?
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 404.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126930015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).