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

C16H15N3O2S — CID 123346434

IUPAC4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccn(CCc3ccccc3)n2)sc1C(=O)O
InChIInChI=1S/C16H15N3O2S/c1-11-14(16(20)21)22-15(17-11)13-8-10-19(18-13)9-7-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,20,21)
InChIKeyPIYGMVWDPWFRAM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.26
Rot. Bonds5

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

4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 123346434) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID123346434
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccn(CCc3ccccc3)n2)sc1C(=O)O
InChIInChI=1S/C16H15N3O2S/c1-11-14(16(20)21)22-15(17-11)13-8-10-19(18-13)9-7-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,20,21)
InChIKeyPIYGMVWDPWFRAM-UHFFFAOYSA-N
XLogP3.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid (CID 123346434) is 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccn(CCc3ccccc3)n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PIYGMVWDPWFRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-14(16(20)21)22-15(17-11)13-8-10-19(18-13)9-7-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123346434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).