2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

C19H14FN5OS — CID 135628467

IUPAC2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H14FN5OS/c1-12-16(18(26)25(24-12)15-9-7-14(20)8-10-15)11-21-19-23-22-17(27-19)13-5-3-2-4-6-13/h2-11,24H,1H3/b21-11+
InChIKeyFHBXZMLRNJWZIA-SRZZPIQSSA-N
MW379.42 g/mol
LogP3.88
Rot. Bonds4

About 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 135628467) has the molecular formula C19H14FN5OS and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
PubChem CID135628467
Molecular FormulaC19H14FN5OS
Molecular Weight379.42 g/mol
Exact Mass379.09
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H14FN5OS/c1-12-16(18(26)25(24-12)15-9-7-14(20)8-10-15)11-21-19-23-22-17(27-19)13-5-3-2-4-6-13/h2-11,24H,1H3/b21-11+
InChIKeyFHBXZMLRNJWZIA-SRZZPIQSSA-N
XLogP3.88
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 2857163
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
N-[3-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 608904
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135467516
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
(E)-1-(4-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
CID 12690429
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
CID 136689056
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (CID 135628467) is 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is FHBXZMLRNJWZIA-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H14FN5OS/c1-12-16(18(26)25(24-12)15-9-7-14(20)8-10-15)11-21-19-23-22-17(27-19)13-5-3-2-4-6-13/h2-11,24H,1H3/b21-11+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 379.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135628467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).