2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one

C24H22FN3O2S — CID 135728808

IUPAC2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/CCc2cccs2)cc1
InChIInChI=1S/C24H22FN3O2S/c1-16(26-14-13-21-4-3-15-31-21)22-23(17-5-11-20(30-2)12-6-17)27-28(24(22)29)19-9-7-18(25)8-10-19/h3-12,15,27H,13-14H2,1-2H3/b26-16+
InChIKeyDBBXELNXXYCLEM-WGOQTCKBSA-N
MW435.52 g/mol
LogP5.09
Rot. Bonds7

About 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135728808) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135728808
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/CCc2cccs2)cc1
InChIInChI=1S/C24H22FN3O2S/c1-16(26-14-13-21-4-3-15-31-21)22-23(17-5-11-20(30-2)12-6-17)27-28(24(22)29)19-9-7-18(25)8-10-19/h3-12,15,27H,13-14H2,1-2H3/b26-16+
InChIKeyDBBXELNXXYCLEM-WGOQTCKBSA-N
XLogP5.09
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687873
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135687608
N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137078036
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135687929
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135728808) is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/CCc2cccs2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is DBBXELNXXYCLEM-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-16(26-14-13-21-4-3-15-31-21)22-23(17-5-11-20(30-2)12-6-17)27-28(24(22)29)19-9-7-18(25)8-10-19/h3-12,15,27H,13-14H2,1-2H3/b26-16+.
What are the key properties of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 435.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135728808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).