5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3OS — CID 71524871

IUPAC5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C21H19N3OS/c1-25-16-11-9-15(10-12-16)19-13-20(24(23-19)21(22)26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20H,13H2,1H3,(H2,22,26)
InChIKeyAXCWTPZBNBDGJR-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.24
Rot. Bonds3

About 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71524871) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71524871
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C21H19N3OS/c1-25-16-11-9-15(10-12-16)19-13-20(24(23-19)21(22)26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20H,13H2,1H3,(H2,22,26)
InChIKeyAXCWTPZBNBDGJR-UHFFFAOYSA-N
XLogP4.24
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-3-naphthalen-1-yl-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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71524871) is 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AXCWTPZBNBDGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-25-16-11-9-15(10-12-16)19-13-20(24(23-19)21(22)26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20H,13H2,1H3,(H2,22,26).
What are the key properties of 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 361.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71524871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).