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

C28H25N3O3S — CID 136706218

IUPAC5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)CC2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-21-13-11-20(12-14-21)29-28(35)31-26(19-7-5-8-22(16-19)34-2)17-25(30-31)24-15-10-18-6-3-4-9-23(18)27(24)32/h3-16,26,32H,17H2,1-2H3,(H,29,35)
InChIKeyDHTVTPBUORYDTP-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.11
Rot. Bonds5

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

5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 136706218) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID136706218
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)CC2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-21-13-11-20(12-14-21)29-28(35)31-26(19-7-5-8-22(16-19)34-2)17-25(30-31)24-15-10-18-6-3-4-9-23(18)27(24)32/h3-16,26,32H,17H2,1-2H3,(H,29,35)
InChIKeyDHTVTPBUORYDTP-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-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 136706218) is 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)CC2c2cccc(OC)c2)cc1.
What is the InChIKey of 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DHTVTPBUORYDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-21-13-11-20(12-14-21)29-28(35)31-26(19-7-5-8-22(16-19)34-2)17-25(30-31)24-15-10-18-6-3-4-9-23(18)27(24)32/h3-16,26,32H,17H2,1-2H3,(H,29,35).
What are the key properties of 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 136706218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).