octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

C28H31N3O2S — CID 24950862

IUPACoctyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C
InChIInChI=1S/C28H31N3O2S/c1-3-4-5-6-7-14-19-33-27(32)26-21(2)29-28(34-26)31-25(23-17-12-9-13-18-23)20-24(30-31)22-15-10-8-11-16-22/h8-13,15-18,20H,3-7,14,19H2,1-2H3
InChIKeyGCSQNZGHFVKCME-UHFFFAOYSA-N
MW473.64 g/mol
LogP7.49
Rot. Bonds11

About octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24950862) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24950862
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Nameoctyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C
InChIInChI=1S/C28H31N3O2S/c1-3-4-5-6-7-14-19-33-27(32)26-21(2)29-28(34-26)31-25(23-17-12-9-13-18-23)20-24(30-31)22-15-10-8-11-16-22/h8-13,15-18,20H,3-7,14,19H2,1-2H3
InChIKeyGCSQNZGHFVKCME-UHFFFAOYSA-N
XLogP7.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 24950862) is octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C.
What is the InChIKey of octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GCSQNZGHFVKCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-3-4-5-6-7-14-19-33-27(32)26-21(2)29-28(34-26)31-25(23-17-12-9-13-18-23)20-24(30-31)22-15-10-8-11-16-22/h8-13,15-18,20H,3-7,14,19H2,1-2H3.
What are the key properties of octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).