3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one

C17H13F2N3O — CID 89051302

IUPAC3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one
SMILESNc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C17H13F2N3O/c18-12-8-13(19)10-15(9-12)22-5-4-17(23)16(21-22)7-11-2-1-3-14(20)6-11/h1-6,8-10H,7,20H2
InChIKeyYYTIWBPKQFGLQI-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.68
Rot. Bonds3

About 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one

3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one (PubChem CID 89051302) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one
PubChem CID89051302
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one
SMILESNc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C17H13F2N3O/c18-12-8-13(19)10-15(9-12)22-5-4-17(23)16(21-22)7-11-2-1-3-14(20)6-11/h1-6,8-10H,7,20H2
InChIKeyYYTIWBPKQFGLQI-UHFFFAOYSA-N
XLogP2.68
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871363
[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 70871584
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile
CID 67321849
1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
CID 91664547
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetamide
CID 53307260
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
[3-[[4-oxo-1-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]phenyl] carbamate
CID 89051291
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
CID 70871371
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 157053112
3-[[3-[(2-propoxyoxiran-2-yl)amino]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
CID 123824251

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one (CID 89051302) is 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one is Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one?
The InChIKey is YYTIWBPKQFGLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O/c18-12-8-13(19)10-15(9-12)22-5-4-17(23)16(21-22)7-11-2-1-3-14(20)6-11/h1-6,8-10H,7,20H2.
What are the key properties of 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one?
3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one has a molecular weight of 313.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one is sourced from PubChem (CID 89051302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).