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

C23H21N3O2S — CID 56673555

IUPAC3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3O2S/c1-28-22-14-8-6-12-18(22)24-23(29)26-20(17-11-5-7-13-21(17)27)15-19(25-26)16-9-3-2-4-10-16/h2-14,20,27H,15H2,1H3,(H,24,29)
InChIKeySZGVZXBLXZBTLX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.95
Rot. Bonds4

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

3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 56673555) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID56673555
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3O2S/c1-28-22-14-8-6-12-18(22)24-23(29)26-20(17-11-5-7-13-21(17)27)15-19(25-26)16-9-3-2-4-10-16/h2-14,20,27H,15H2,1H3,(H,24,29)
InChIKeySZGVZXBLXZBTLX-UHFFFAOYSA-N
XLogP4.95
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 56673555) is 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is SZGVZXBLXZBTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-22-14-8-6-12-18(22)24-23(29)26-20(17-11-5-7-13-21(17)27)15-19(25-26)16-9-3-2-4-10-16/h2-14,20,27H,15H2,1H3,(H,24,29).
What are the key properties of 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 403.51 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 56673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).