ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

C22H20N4O2S — CID 67071978

IUPACethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)n1
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)18-13-29-22(24-18)26-20(16-9-11-17(23)12-10-16)14(2)19(25-26)15-7-5-4-6-8-15/h4-13H,3,23H2,1-2H3
InChIKeyDNWWWVGPRCSDAC-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.73
Rot. Bonds5

About ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 67071978) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID67071978
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nameethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)n1
InChIInChI=1S/C22H20N4O2S/c1-3-28-21(27)18-13-29-22(24-18)26-20(16-9-11-17(23)12-10-16)14(2)19(25-26)15-7-5-4-6-8-15/h4-13H,3,23H2,1-2H3
InChIKeyDNWWWVGPRCSDAC-UHFFFAOYSA-N
XLogP4.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 67071978) is ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)n1.
What is the InChIKey of ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DNWWWVGPRCSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-21(27)18-13-29-22(24-18)26-20(16-9-11-17(23)12-10-16)14(2)19(25-26)15-7-5-4-6-8-15/h4-13H,3,23H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67071978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).