4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

C11H10FN3O — CID 135463019

IUPAC4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O/c1-7-10(11(16)15-14-7)6-13-9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,14,15,16)/b13-6+
InChIKeyCSWZJLIRWSENSM-AWNIVKPZSA-N
MW219.22 g/mol
LogP1.90
Rot. Bonds2

About 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 135463019) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID135463019
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O/c1-7-10(11(16)15-14-7)6-13-9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,14,15,16)/b13-6+
InChIKeyCSWZJLIRWSENSM-AWNIVKPZSA-N
XLogP1.90
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1485847
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one
CID 4893037
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135608237
5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1487901
4-(1,3-benzothiazol-2-yliminomethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 4859511
5-(3-fluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 137309866
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
N-(4-fluorophenyl)-2-methylpropan-1-imine
CID 131236159

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 135463019) is 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=N/c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is CSWZJLIRWSENSM-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-7-10(11(16)15-14-7)6-13-9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,14,15,16)/b13-6+.
What are the key properties of 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 219.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135463019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).