N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

C16H13Cl2N5O6 — CID 146402637

IUPACN-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O6/c1-16(2,27)7-5-10(21-22-13(7)24)28-11-8(17)3-6(4-9(11)18)19-14(25)12-20-15(26)29-23-12/h3-5,27H,1-2H3,(H,19,25)(H,22,24)(H,20,23,26)
InChIKeyBQIKWOZAYZMKOG-UHFFFAOYSA-N
MW442.22 g/mol
LogP2.03
Rot. Bonds5

About N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide

N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (PubChem CID 146402637) has the molecular formula C16H13Cl2N5O6 and a molecular weight of 442.22 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
PubChem CID146402637
Molecular FormulaC16H13Cl2N5O6
Molecular Weight442.22 g/mol
Exact Mass441.02
IUPAC NameN-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O6/c1-16(2,27)7-5-10(21-22-13(7)24)28-11-8(17)3-6(4-9(11)18)19-14(25)12-20-15(26)29-23-12/h3-5,27H,1-2H3,(H,19,25)(H,22,24)(H,20,23,26)
InChIKeyBQIKWOZAYZMKOG-UHFFFAOYSA-N
XLogP2.03
TPSA163.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide (CID 146402637) is N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is CC(C)(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O.
What is the InChIKey of N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BQIKWOZAYZMKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O6/c1-16(2,27)7-5-10(21-22-13(7)24)28-11-8(17)3-6(4-9(11)18)19-14(25)12-20-15(26)29-23-12/h3-5,27H,1-2H3,(H,19,25)(H,22,24)(H,20,23,26).
What are the key properties of N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide?
N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 442.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 146402637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).