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

C27H23N3O2S — CID 136706215

IUPAC5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1
InChIInChI=1S/C27H23N3O2S/c1-32-25-14-8-7-13-22(25)24-17-23(21-16-15-18-9-5-6-12-20(18)26(21)31)29-30(24)27(33)28-19-10-3-2-4-11-19/h2-16,24,31H,17H2,1H3,(H,28,33)
InChIKeyKGNPTRQOBDTUNV-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.10
Rot. Bonds4

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

5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 136706215) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID136706215
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1
InChIInChI=1S/C27H23N3O2S/c1-32-25-14-8-7-13-22(25)24-17-23(21-16-15-18-9-5-6-12-20(18)26(21)31)29-30(24)27(33)28-19-10-3-2-4-11-19/h2-16,24,31H,17H2,1H3,(H,28,33)
InChIKeyKGNPTRQOBDTUNV-UHFFFAOYSA-N
XLogP6.10
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 136706215) is 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccccc1C1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1.
What is the InChIKey of 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KGNPTRQOBDTUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-32-25-14-8-7-13-22(25)24-17-23(21-16-15-18-9-5-6-12-20(18)26(21)31)29-30(24)27(33)28-19-10-3-2-4-11-19/h2-16,24,31H,17H2,1H3,(H,28,33).
What are the key properties of 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 453.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxynaphthalen-2-yl)-3-(2-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 136706215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).