5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one

C12H10ClF2N3O2 — CID 26045519

IUPAC5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccccc2OC(F)F)c1Cl
InChIInChI=1S/C12H10ClF2N3O2/c13-10-8(6-17-18-11(10)19)16-5-7-3-1-2-4-9(7)20-12(14)15/h1-4,6,12H,5H2,(H2,16,18,19)
InChIKeyPKHVXMHLGGTLRF-UHFFFAOYSA-N
MW301.68 g/mol
LogP2.64
Rot. Bonds5

About 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one (PubChem CID 26045519) has the molecular formula C12H10ClF2N3O2 and a molecular weight of 301.68 g/mol. Its IUPAC name is 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one
PubChem CID26045519
Molecular FormulaC12H10ClF2N3O2
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccccc2OC(F)F)c1Cl
InChIInChI=1S/C12H10ClF2N3O2/c13-10-8(6-17-18-11(10)19)16-5-7-3-1-2-4-9(7)20-12(14)15/h1-4,6,12H,5H2,(H2,16,18,19)
InChIKeyPKHVXMHLGGTLRF-UHFFFAOYSA-N
XLogP2.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one (CID 26045519) is 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one is O=c1[nH]ncc(NCc2ccccc2OC(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one?
The InChIKey is PKHVXMHLGGTLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3O2/c13-10-8(6-17-18-11(10)19)16-5-7-3-1-2-4-9(7)20-12(14)15/h1-4,6,12H,5H2,(H2,16,18,19).
What are the key properties of 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one has a molecular weight of 301.68 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(difluoromethoxy)phenyl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 26045519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).