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

C18H18F3N7O — CID 126930028

IUPAC6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-11-7-12(2)28(24-11)15-3-4-16(29)27(25-15)10-13-8-26(9-13)17-22-6-5-14(23-17)18(19,20)21/h3-7,13H,8-10H2,1-2H3
InChIKeyBMMYQDWBDINDPF-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.99
Rot. Bonds4

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

6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126930028) 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-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126930028
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)n2)n1
InChIInChI=1S/C18H18F3N7O/c1-11-7-12(2)28(24-11)15-3-4-16(29)27(25-15)10-13-8-26(9-13)17-22-6-5-14(23-17)18(19,20)21/h3-7,13H,8-10H2,1-2H3
InChIKeyBMMYQDWBDINDPF-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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Related Compounds

6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-({1-[3-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126930014
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-({1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126930084
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-{[1-(5-fluoropyrimidin-4-yl)azetidin-3-yl]methyl}-2,3-dihydropyridazin-3-one
CID 126930239
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
CID 38699385
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-oxo-2-(4-(pyrimidin-2-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 56724621
6-Cyclopropyl-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126927319
6-(1H-pyrazol-1-yl)-2-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126854389
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-({1-[5-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126930015
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-{[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]methyl}-2,3-dihydropyridazin-3-one
CID 126930023
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-2,3-dihydropyridazin-3-one
CID 137917329
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydropyridazin-3-one
CID 137917380
3-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}azetidin-1-yl)pyrazine-2-carbonitrile
CID 126930013

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126930028) is 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)n2)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is BMMYQDWBDINDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-11-7-12(2)28(24-11)15-3-4-16(29)27(25-15)10-13-8-26(9-13)17-22-6-5-14(23-17)18(19,20)21/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[4-(trifluoromethyl)pyrimidin-2-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-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126930028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).