4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C17H12ClF3N4O2 — CID 24507993

IUPAC4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2cccc(CO)c2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H12ClF3N4O2/c18-15-13(24-12-3-1-2-10(6-12)9-26)8-23-25(16(15)27)14-5-4-11(7-22-14)17(19,20)21/h1-8,24,26H,9H2
InChIKeyYACKTEMWJCPODM-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.54
Rot. Bonds4

About 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24507993) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24507993
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2cccc(CO)c2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H12ClF3N4O2/c18-15-13(24-12-3-1-2-10(6-12)9-26)8-23-25(16(15)27)14-5-4-11(7-22-14)17(19,20)21/h1-8,24,26H,9H2
InChIKeyYACKTEMWJCPODM-UHFFFAOYSA-N
XLogP3.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24507993) is 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(Nc2cccc(CO)c2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is YACKTEMWJCPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-15-13(24-12-3-1-2-10(6-12)9-26)8-23-25(16(15)27)14-5-4-11(7-22-14)17(19,20)21/h1-8,24,26H,9H2.
What are the key properties of 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 396.76 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24507993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).