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

C20H13N5O3S — CID 59179254

IUPAC2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc2nonc2c1
InChIInChI=1S/C20H13N5O3S/c1-11-17(12-5-3-2-4-6-12)22-25(20-21-16(10-29-20)19(26)27)18(11)13-7-8-14-15(9-13)24-28-23-14/h2-10H,1H3,(H,26,27)
InChIKeyPZHIYWABQWQDJY-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.21
Rot. Bonds4

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

2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179254) has the molecular formula C20H13N5O3S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179254
Molecular FormulaC20H13N5O3S
Molecular Weight403.42 g/mol
Exact Mass403.07
IUPAC Name2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc2nonc2c1
InChIInChI=1S/C20H13N5O3S/c1-11-17(12-5-3-2-4-6-12)22-25(20-21-16(10-29-20)19(26)27)18(11)13-7-8-14-15(9-13)24-28-23-14/h2-10H,1H3,(H,26,27)
InChIKeyPZHIYWABQWQDJY-UHFFFAOYSA-N
XLogP4.21
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44612019
2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179271
2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179278
ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 67071978
2-(4-hydroxy-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611631
2-(4-chloro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611633
2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179873
2-(3-methyl-5-phenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 158102003
2-[3-[4-(methoxymethyl)phenyl]indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611642
2-[3-phenyl-6-(propylsulfonylamino)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179976
2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 166971238
2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 67071977

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179254) is 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc2nonc2c1.
What is the InChIKey of 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PZHIYWABQWQDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3S/c1-11-17(12-5-3-2-4-6-12)22-25(20-21-16(10-29-20)19(26)27)18(11)13-7-8-14-15(9-13)24-28-23-14/h2-10H,1H3,(H,26,27).
What are the key properties of 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,1,3-benzoxadiazol-5-yl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).