3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C17H7ClF3N5O4 — CID 135121125

IUPAC3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3=CC(=O)C(=O)N=N3)c2=O)c1
InChIInChI=1S/C17H7ClF3N5O4/c18-9-1-8(5-22)2-11(3-9)30-13-14(17(19,20)21)23-7-26(16(13)29)6-10-4-12(27)15(28)25-24-10/h1-4,7H,6H2
InChIKeyFRLBKPOULXJIIN-UHFFFAOYSA-N
MW437.72 g/mol
LogP3.02
Rot. Bonds4

About 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 135121125) has the molecular formula C17H7ClF3N5O4 and a molecular weight of 437.72 g/mol. Its IUPAC name is 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID135121125
Molecular FormulaC17H7ClF3N5O4
Molecular Weight437.72 g/mol
Exact Mass437.01
IUPAC Name3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3=CC(=O)C(=O)N=N3)c2=O)c1
InChIInChI=1S/C17H7ClF3N5O4/c18-9-1-8(5-22)2-11(3-9)30-13-14(17(19,20)21)23-7-26(16(13)29)6-10-4-12(27)15(28)25-24-10/h1-4,7H,6H2
InChIKeyFRLBKPOULXJIIN-UHFFFAOYSA-N
XLogP3.02
TPSA126.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[1-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174
3-chloro-5-[6-oxo-1-[[6-oxo-5-(2,2,2-trifluoroacetyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121121
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 135121125) is 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3=CC(=O)C(=O)N=N3)c2=O)c1.
What is the InChIKey of 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is FRLBKPOULXJIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClF3N5O4/c18-9-1-8(5-22)2-11(3-9)30-13-14(17(19,20)21)23-7-26(16(13)29)6-10-4-12(27)15(28)25-24-10/h1-4,7H,6H2.
What are the key properties of 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 437.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 135121125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).