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

C22H20N4O2S — CID 67071977

IUPAC2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)nc1C(=O)O
InChIInChI=1S/C22H20N4O2S/c1-3-17-19(21(27)28)24-22(29-17)26-20(15-9-11-16(23)12-10-15)13(2)18(25-26)14-7-5-4-6-8-14/h4-12H,3,23H2,1-2H3,(H,27,28)
InChIKeyXLALBXSVYGMXNB-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.81
Rot. Bonds5

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

2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 67071977) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID67071977
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)nc1C(=O)O
InChIInChI=1S/C22H20N4O2S/c1-3-17-19(21(27)28)24-22(29-17)26-20(15-9-11-16(23)12-10-15)13(2)18(25-26)14-7-5-4-6-8-14/h4-12H,3,23H2,1-2H3,(H,27,28)
InChIKeyXLALBXSVYGMXNB-UHFFFAOYSA-N
XLogP4.81
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 67071977) is 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(-n2nc(-c3ccccc3)c(C)c2-c2ccc(N)cc2)nc1C(=O)O.
What is the InChIKey of 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is XLALBXSVYGMXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-17-19(21(27)28)24-22(29-17)26-20(15-9-11-16(23)12-10-15)13(2)18(25-26)14-7-5-4-6-8-14/h4-12H,3,23H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 404.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).