3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C23H20FN3OS — CID 70677293

IUPAC3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H20FN3OS/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-18(24)12-8-17)27(26-21)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29)
InChIKeyOIKDKWGOBJKOIY-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.38
Rot. Bonds4

About 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 70677293) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID70677293
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H20FN3OS/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-18(24)12-8-17)27(26-21)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29)
InChIKeyOIKDKWGOBJKOIY-UHFFFAOYSA-N
XLogP5.38
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide 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

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
(2E)-2-{3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6880341
5-(4-Methoxyphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349865
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
5-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2951772
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 145981191
3-(4-methoxyphenyl)-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 349866
N-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2951269
3-(4-bromophenyl)-5-(4-methoxyphenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953364
5-(2,5-dimethoxyphenyl)-N,3-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3737466
4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]aniline
CID 4053529
5-(4-methoxyphenyl)-N,3-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4099635

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 70677293) is 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OIKDKWGOBJKOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-18(24)12-8-17)27(26-21)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29).
What are the key properties of 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 405.50 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 70677293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).