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

C23H21N3OS — CID 4099635

IUPAC3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)25-26(22)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)
InChIKeyDERCFCKTYLGCHI-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.24
Rot. Bonds4

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

3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 4099635) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID4099635
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)25-26(22)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)
InChIKeyDERCFCKTYLGCHI-UHFFFAOYSA-N
XLogP5.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-N,5-diphenyl-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
5-(4-Methoxyphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349865
5-(2-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136295536
5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136706214
5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136706215
5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 155518717
5-(1-hydroxynaphthalen-2-yl)-N,3-bis(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 155540259
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-5-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 145993502
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 4099635) is 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DERCFCKTYLGCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)25-26(22)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28).
What are the key properties of 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 4099635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).