5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one

C20H19ClN2O3 — CID 46172918

IUPAC5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13(2)15-5-7-16(8-6-15)23-20(25)19(18(21)11-22-23)26-17-9-3-14(12-24)4-10-17/h3-11,13,24H,12H2,1-2H3
InChIKeyBRSNXYWTPOJCCY-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.29
Rot. Bonds5

About 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one

5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one (PubChem CID 46172918) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one
PubChem CID46172918
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13(2)15-5-7-16(8-6-15)23-20(25)19(18(21)11-22-23)26-17-9-3-14(12-24)4-10-17/h3-11,13,24H,12H2,1-2H3
InChIKeyBRSNXYWTPOJCCY-UHFFFAOYSA-N
XLogP4.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The IUPAC name of 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one (CID 46172918) is 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The canonical SMILES for 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one is CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1.
What is the InChIKey of 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The InChIKey is BRSNXYWTPOJCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13(2)15-5-7-16(8-6-15)23-20(25)19(18(21)11-22-23)26-17-9-3-14(12-24)4-10-17/h3-11,13,24H,12H2,1-2H3.
What are the key properties of 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one?
5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one has a molecular weight of 370.84 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one is sourced from PubChem (CID 46172918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).