4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one

C15H14Cl3N3O2 — CID 126806694

IUPAC4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
SMILESCC1(O)CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C15H14Cl3N3O2/c1-15(23)4-5-20(8-15)12-3-2-9(6-10(12)16)21-14(22)13(18)11(17)7-19-21/h2-3,6-7,23H,4-5,8H2,1H3
InChIKeyJLGQTHDNJIGJMY-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.15
Rot. Bonds2

About 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one (PubChem CID 126806694) has the molecular formula C15H14Cl3N3O2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
PubChem CID126806694
Molecular FormulaC15H14Cl3N3O2
Molecular Weight374.66 g/mol
Exact Mass373.02
IUPAC Name4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
SMILESCC1(O)CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C15H14Cl3N3O2/c1-15(23)4-5-20(8-15)12-3-2-9(6-10(12)16)21-14(22)13(18)11(17)7-19-21/h2-3,6-7,23H,4-5,8H2,1H3
InChIKeyJLGQTHDNJIGJMY-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one (CID 126806694) is 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one is CC1(O)CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one?
The InChIKey is JLGQTHDNJIGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O2/c1-15(23)4-5-20(8-15)12-3-2-9(6-10(12)16)21-14(22)13(18)11(17)7-19-21/h2-3,6-7,23H,4-5,8H2,1H3.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one has a molecular weight of 374.66 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one is sourced from PubChem (CID 126806694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).