5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one

C23H19ClN5O2P — CID 138508863

IUPAC5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one
SMILESC=PONc1nc(-c2ccc(-c3ccc(-c4cc(C)n[nH]c4=O)cc3)cc2)c(Cl)cc1N
InChIInChI=1S/C23H19ClN5O2P/c1-13-11-18(23(30)28-27-13)16-7-3-14(4-8-16)15-5-9-17(10-6-15)21-19(24)12-20(25)22(26-21)29-31-32-2/h3-12H,2,25H2,1H3,(H,26,29)(H,28,30)
InChIKeyJKILEWSUEQWQQA-UHFFFAOYSA-N
MW463.87 g/mol
LogP5.35
Rot. Bonds6

About 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one

5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 138508863) has the molecular formula C23H19ClN5O2P and a molecular weight of 463.87 g/mol. Its IUPAC name is 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one
PubChem CID138508863
Molecular FormulaC23H19ClN5O2P
Molecular Weight463.87 g/mol
Exact Mass463.10
IUPAC Name5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one
SMILESC=PONc1nc(-c2ccc(-c3ccc(-c4cc(C)n[nH]c4=O)cc3)cc2)c(Cl)cc1N
InChIInChI=1S/C23H19ClN5O2P/c1-13-11-18(23(30)28-27-13)16-7-3-14(4-8-16)15-5-9-17(10-6-15)21-19(24)12-20(25)22(26-21)29-31-32-2/h3-12H,2,25H2,1H3,(H,26,29)(H,28,30)
InChIKeyJKILEWSUEQWQQA-UHFFFAOYSA-N
XLogP5.35
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one (CID 138508863) is 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one is C=PONc1nc(-c2ccc(-c3ccc(-c4cc(C)n[nH]c4=O)cc3)cc2)c(Cl)cc1N.
What is the InChIKey of 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is JKILEWSUEQWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN5O2P/c1-13-11-18(23(30)28-27-13)16-7-3-14(4-8-16)15-5-9-17(10-6-15)21-19(24)12-20(25)22(26-21)29-31-32-2/h3-12H,2,25H2,1H3,(H,26,29)(H,28,30).
What are the key properties of 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one?
5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 463.87 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[5-amino-3-chloro-6-(methylidenephosphanyloxyamino)-2-pyridinyl]phenyl]phenyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 138508863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).