5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C28H25N3O3S — CID 177392918

IUPAC5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(OC)c3ccccc23)C1
InChIInChI=1S/C28H25N3O3S/c1-33-25-16-15-20(19-11-6-7-12-21(19)25)23-17-22(27-24(32)13-8-14-26(27)34-2)30-31(23)28(35)29-18-9-4-3-5-10-18/h3-16,23,32H,17H2,1-2H3,(H,29,35)
InChIKeyPVCXWOAGDZEJKH-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.11
Rot. Bonds5

About 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 177392918) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID177392918
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(OC)c3ccccc23)C1
InChIInChI=1S/C28H25N3O3S/c1-33-25-16-15-20(19-11-6-7-12-21(19)25)23-17-22(27-24(32)13-8-14-26(27)34-2)30-31(23)28(35)29-18-9-4-3-5-10-18/h3-16,23,32H,17H2,1-2H3,(H,29,35)
InChIKeyPVCXWOAGDZEJKH-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 177392918) is 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(OC)c3ccccc23)C1.
What is the InChIKey of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is PVCXWOAGDZEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-25-16-15-20(19-11-6-7-12-21(19)25)23-17-22(27-24(32)13-8-14-26(27)34-2)30-31(23)28(35)29-18-9-4-3-5-10-18/h3-16,23,32H,17H2,1-2H3,(H,29,35).
What are the key properties of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-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 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 177392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).