4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one

C16H14Cl2N4O4 — CID 170089755

IUPAC4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc([C@@H](O)Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14Cl2N4O4/c17-11-3-1-9(2-4-11)5-12(24)15-20-13(26-21-15)7-22-16(25)14(18)10(8-23)6-19-22/h1-4,6,12,23-24H,5,7-8H2/t12-/m0/s1
InChIKeyWPFZMSPKUSLQTQ-LBPRGKRZSA-N
MW397.22 g/mol
LogP1.75
Rot. Bonds6

About 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one

4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (PubChem CID 170089755) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
PubChem CID170089755
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(CO)cnn1Cc1nc([C@@H](O)Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14Cl2N4O4/c17-11-3-1-9(2-4-11)5-12(24)15-20-13(26-21-15)7-22-16(25)14(18)10(8-23)6-19-22/h1-4,6,12,23-24H,5,7-8H2/t12-/m0/s1
InChIKeyWPFZMSPKUSLQTQ-LBPRGKRZSA-N
XLogP1.75
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one (CID 170089755) is 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is O=c1c(Cl)c(CO)cnn1Cc1nc([C@@H](O)Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
The InChIKey is WPFZMSPKUSLQTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c17-11-3-1-9(2-4-11)5-12(24)15-20-13(26-21-15)7-22-16(25)14(18)10(8-23)6-19-22/h1-4,6,12,23-24H,5,7-8H2/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one?
4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one has a molecular weight of 397.22 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(1S)-2-(4-chlorophenyl)-1-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(hydroxymethyl)pyridazin-3-one is sourced from PubChem (CID 170089755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).