4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H12ClF5N4O2 — CID 26436668

IUPAC4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(OC(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12ClF5N4O2/c19-15-13(25-7-10-1-4-12(5-2-10)30-17(20)21)9-27-28(16(15)29)14-6-3-11(8-26-14)18(22,23)24/h1-6,8-9,17,25H,7H2
InChIKeyVWGHWPMLZJGCCG-UHFFFAOYSA-N
MW446.76 g/mol
LogP4.51
Rot. Bonds6

About 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 26436668) has the molecular formula C18H12ClF5N4O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID26436668
Molecular FormulaC18H12ClF5N4O2
Molecular Weight446.76 g/mol
Exact Mass446.06
IUPAC Name4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(OC(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H12ClF5N4O2/c19-15-13(25-7-10-1-4-12(5-2-10)30-17(20)21)9-27-28(16(15)29)14-6-3-11(8-26-14)18(22,23)24/h1-6,8-9,17,25H,7H2
InChIKeyVWGHWPMLZJGCCG-UHFFFAOYSA-N
XLogP4.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 26436668) is 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(OC(F)F)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is VWGHWPMLZJGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF5N4O2/c19-15-13(25-7-10-1-4-12(5-2-10)30-17(20)21)9-27-28(16(15)29)14-6-3-11(8-26-14)18(22,23)24/h1-6,8-9,17,25H,7H2.
What are the key properties of 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 446.76 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 26436668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).