[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

C18H13F2N3O3 — CID 67379092

IUPAC[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C18H13F2N3O3/c19-12-8-13(20)10-15(9-12)23-5-4-17(24)16(22-23)7-11-2-1-3-14(6-11)21-18(25)26/h1-6,8-10,21H,7H2,(H,25,26)
InChIKeyWNZXEIXQPOGXML-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.19
Rot. Bonds4

About [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67379092) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67379092
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C18H13F2N3O3/c19-12-8-13(20)10-15(9-12)23-5-4-17(24)16(22-23)7-11-2-1-3-14(6-11)21-18(25)26/h1-6,8-10,21H,7H2,(H,25,26)
InChIKeyWNZXEIXQPOGXML-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67379092) is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is O=C(O)Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is WNZXEIXQPOGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c19-12-8-13(20)10-15(9-12)23-5-4-17(24)16(22-23)7-11-2-1-3-14(6-11)21-18(25)26/h1-6,8-10,21H,7H2,(H,25,26).
What are the key properties of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 357.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67379092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).