2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H21N3O3S — CID 160959307

IUPAC2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H21N3O3S/c1-18-10-12-19(13-11-18)14-21-16-30(27-28-24(17-34-27)26(31)32)29-25(21)20-6-5-9-23(15-20)33-22-7-3-2-4-8-22/h2-13,15-17H,14H2,1H3,(H,31,32)
InChIKeySWUPNHWEBYIZLX-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 160959307) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID160959307
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H21N3O3S/c1-18-10-12-19(13-11-18)14-21-16-30(27-28-24(17-34-27)26(31)32)29-25(21)20-6-5-9-23(15-20)33-22-7-3-2-4-8-22/h2-13,15-17H,14H2,1H3,(H,31,32)
InChIKeySWUPNHWEBYIZLX-UHFFFAOYSA-N
XLogP6.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 160959307) is 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SWUPNHWEBYIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-18-10-12-19(13-11-18)14-21-16-30(27-28-24(17-34-27)26(31)32)29-25(21)20-6-5-9-23(15-20)33-22-7-3-2-4-8-22/h2-13,15-17H,14H2,1H3,(H,31,32).
What are the key properties of 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 160959307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).