[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid

C18H12F3N3O3 — CID 67321872

IUPAC[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C18H12F3N3O3/c19-13-8-12(9-14(20)17(13)21)24-5-4-16(25)15(23-24)7-10-2-1-3-11(6-10)22-18(26)27/h1-6,8-9,22H,7H2,(H,26,27)
InChIKeyDLHDZIYPIXHSHR-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.33
Rot. Bonds4

About [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid

[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67321872) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67321872
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C18H12F3N3O3/c19-13-8-12(9-14(20)17(13)21)24-5-4-16(25)15(23-24)7-10-2-1-3-11(6-10)22-18(26)27/h1-6,8-9,22H,7H2,(H,26,27)
InChIKeyDLHDZIYPIXHSHR-UHFFFAOYSA-N
XLogP3.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67321872) is [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid is O=C(O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is DLHDZIYPIXHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c19-13-8-12(9-14(20)17(13)21)24-5-4-16(25)15(23-24)7-10-2-1-3-11(6-10)22-18(26)27/h1-6,8-9,22H,7H2,(H,26,27).
What are the key properties of [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid?
[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 375.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67321872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).