3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C28H25N3O3S — CID 137123972

IUPAC3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)c1OC
InChIInChI=1S/C28H25N3O3S/c1-33-25-14-8-13-22(27(25)34-2)24-17-23(21-16-15-18-9-6-7-12-20(18)26(21)32)30-31(24)28(35)29-19-10-4-3-5-11-19/h3-16,24,32H,17H2,1-2H3,(H,29,35)
InChIKeyCJIDHTGKNKOYEE-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.11
Rot. Bonds5

About 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 137123972) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID137123972
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)c1OC
InChIInChI=1S/C28H25N3O3S/c1-33-25-14-8-13-22(27(25)34-2)24-17-23(21-16-15-18-9-6-7-12-20(18)26(21)32)30-31(24)28(35)29-19-10-4-3-5-11-19/h3-16,24,32H,17H2,1-2H3,(H,29,35)
InChIKeyCJIDHTGKNKOYEE-UHFFFAOYSA-N
XLogP6.11
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 137123972) is 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is CJIDHTGKNKOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-25-14-8-13-22(27(25)34-2)24-17-23(21-16-15-18-9-6-7-12-20(18)26(21)32)30-31(24)28(35)29-19-10-4-3-5-11-19/h3-16,24,32H,17H2,1-2H3,(H,29,35).
What are the key properties of 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 483.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 137123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).