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

C20H17F2N3O3 — CID 67321519

IUPAC[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-24(20(27)28)16-5-3-4-13(8-16)9-18-19(26)6-7-25(23-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,27,28)
InChIKeyXNPYPGUEKTZTCX-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.61
Rot. Bonds5

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

[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid (PubChem CID 67321519) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid
PubChem CID67321519
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C20H17F2N3O3/c1-2-24(20(27)28)16-5-3-4-13(8-16)9-18-19(26)6-7-25(23-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,27,28)
InChIKeyXNPYPGUEKTZTCX-UHFFFAOYSA-N
XLogP3.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
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]-ethylcarbamic acid?
The IUPAC name of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid (CID 67321519) is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid.
What is the SMILES notation for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid?
The canonical SMILES for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid is CCN(C(=O)O)c1cccc(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]-ethylcarbamic acid?
The InChIKey is XNPYPGUEKTZTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-2-24(20(27)28)16-5-3-4-13(8-16)9-18-19(26)6-7-25(23-18)17-11-14(21)10-15(22)12-17/h3-8,10-12H,2,9H2,1H3,(H,27,28).
What are the key properties of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid?
[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-ethylcarbamic acid has a molecular weight of 385.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 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]-ethylcarbamic acid is sourced from PubChem (CID 67321519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).