4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

C17H13BrFN3O — CID 1222400

IUPAC4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(Br)c1
InChIInChI=1S/C17H13BrFN3O/c1-11-16(10-20-14-4-2-3-12(18)9-14)17(23)22(21-11)15-7-5-13(19)6-8-15/h2-10,21H,1H3/b20-10+
InChIKeyIFBHUCTUKUCHHS-KEBDBYFISA-N
MW374.21 g/mol
LogP4.13
Rot. Bonds3

About 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 1222400) has the molecular formula C17H13BrFN3O and a molecular weight of 374.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID1222400
Molecular FormulaC17H13BrFN3O
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Name4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(Br)c1
InChIInChI=1S/C17H13BrFN3O/c1-11-16(10-20-14-4-2-3-12(18)9-14)17(23)22(21-11)15-7-5-13(19)6-8-15/h2-10,21H,1H3/b20-10+
InChIKeyIFBHUCTUKUCHHS-KEBDBYFISA-N
XLogP4.13
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
(4Z)-2-(4-fluorophenyl)-4-{[(3-fluorophenyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705851
4-[(E)-(cyclohexylimino)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 4434945
1,2-Bis(3-methyl-5-oxo-1-phenyl-2-pyrazolin-4-ylidenemethylamino)ethane
CID 212690
(4E)-2-(4-fluorophenyl)-4-{[(4-methylphenyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705118
(4Z)-4-[(allylamino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 4367870
4-Cyclopentylaminomethylene-2-(4-fluoro-phenyl)-5-propyl-2,4-dihydro-pyrazol-3-one
CID 535457
4-[(3-Diethylamino-propylamino)-methylene]-2-(4-fluoro-phenyl)-5-propyl-2,4-dihydro-pyrazol-3-one
CID 559939
Pyrazol-5(4H)-one, 4-(3-acetylaminophenylaminomethylene)-1-(4-fluorophenyl)-3-methyl-
CID 608904
4-Cycloheptylaminomethylene-2-(4-fluoro-phenyl)-5-propyl-2,4-dihydro-pyrazol-3-one
CID 631209
4-Aminomethylene-2-(4-fluoro-phenyl)-5-propyl-2,4-dihydro-pyrazol-3-one
CID 686736

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 1222400) is 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is IFBHUCTUKUCHHS-KEBDBYFISA-N. The full InChI is InChI=1S/C17H13BrFN3O/c1-11-16(10-20-14-4-2-3-12(18)9-14)17(23)22(21-11)15-7-5-13(19)6-8-15/h2-10,21H,1H3/b20-10+.
What are the key properties of 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 374.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1222400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).