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

C19H17F2N3O — CID 705851

IUPAC2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(F)c1
InChIInChI=1S/C19H17F2N3O/c1-2-4-18-17(12-22-15-6-3-5-14(21)11-15)19(25)24(23-18)16-9-7-13(20)8-10-16/h3,5-12,23H,2,4H2,1H3/b22-12+
InChIKeyHHYDDWAQXKPGLS-WSDLNYQXSA-N
MW341.36 g/mol
LogP4.15
Rot. Bonds5

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

2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 705851) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID705851
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(F)c1
InChIInChI=1S/C19H17F2N3O/c1-2-4-18-17(12-22-15-6-3-5-14(21)11-15)19(25)24(23-18)16-9-7-13(20)8-10-16/h3,5-12,23H,2,4H2,1H3/b22-12+
InChIKeyHHYDDWAQXKPGLS-WSDLNYQXSA-N
XLogP4.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (CID 705851) is 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is HHYDDWAQXKPGLS-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-2-4-18-17(12-22-15-6-3-5-14(21)11-15)19(25)24(23-18)16-9-7-13(20)8-10-16/h3,5-12,23H,2,4H2,1H3/b22-12+.
What are the key properties of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 341.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 705851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).