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

C23H21N3O2S — CID 56673343

IUPAC3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-20-9-5-8-18(14-20)24-23(29)26-22(17-10-12-19(27)13-11-17)15-21(25-26)16-6-3-2-4-7-16/h2-14,22,27H,15H2,1H3,(H,24,29)
InChIKeyMKGAOLDNWXUYTP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.95
Rot. Bonds4

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

3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 56673343) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID56673343
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-20-9-5-8-18(14-20)24-23(29)26-22(17-10-12-19(27)13-11-17)15-21(25-26)16-6-3-2-4-7-16/h2-14,22,27H,15H2,1H3,(H,24,29)
InChIKeyMKGAOLDNWXUYTP-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 56673343) is 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MKGAOLDNWXUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-20-9-5-8-18(14-20)24-23(29)26-22(17-10-12-19(27)13-11-17)15-21(25-26)16-6-3-2-4-7-16/h2-14,22,27H,15H2,1H3,(H,24,29).
What are the key properties of 3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-hydroxyphenyl)-N-(3-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-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 56673343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).