2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid

C18H12F2N2O3 — CID 91259873

IUPAC2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1nc(-c2cc(F)cc(F)c2)ccc1=O
InChIInChI=1S/C18H12F2N2O3/c19-13-7-12(8-14(20)9-13)16-5-6-17(23)22(21-16)10-11-3-1-2-4-15(11)18(24)25/h1-9H,10H2,(H,24,25)
InChIKeyIMUIYWTVQQSWOO-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.93
Rot. Bonds4

About 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid

2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid (PubChem CID 91259873) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
PubChem CID91259873
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1nc(-c2cc(F)cc(F)c2)ccc1=O
InChIInChI=1S/C18H12F2N2O3/c19-13-7-12(8-14(20)9-13)16-5-6-17(23)22(21-16)10-11-3-1-2-4-15(11)18(24)25/h1-9H,10H2,(H,24,25)
InChIKeyIMUIYWTVQQSWOO-UHFFFAOYSA-N
XLogP2.93
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methyl]-6-phenylpyridazin-3-one
CID 6461113
6-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7664368
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
CID 67419377
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
6-(4-bromophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7663425
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 67420778
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
6-(3,5-difluorophenyl)-2-(quinolin-6-ylmethyl)pyridazin-3-one;ethane
CID 143480962

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid (CID 91259873) is 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1Cn1nc(-c2cc(F)cc(F)c2)ccc1=O.
What is the InChIKey of 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid?
The InChIKey is IMUIYWTVQQSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c19-13-7-12(8-14(20)9-13)16-5-6-17(23)22(21-16)10-11-3-1-2-4-15(11)18(24)25/h1-9H,10H2,(H,24,25).
What are the key properties of 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid?
2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid has a molecular weight of 342.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 91259873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).