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

C15H17N3O2S — CID 154843287

IUPAC2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2ccnn2CC2CCC2)nc1C(=O)O
InChIInChI=1S/C15H17N3O2S/c1-10-14(15(19)20)17-13(21-10)6-5-12-7-8-16-18(12)9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,19,20)/b6-5+
InChIKeyTWAGKIQTNSBVKU-AATRIKPKSA-N
MW303.39 g/mol
LogP3.32
Rot. Bonds5

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

2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 154843287) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID154843287
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2ccnn2CC2CCC2)nc1C(=O)O
InChIInChI=1S/C15H17N3O2S/c1-10-14(15(19)20)17-13(21-10)6-5-12-7-8-16-18(12)9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,19,20)/b6-5+
InChIKeyTWAGKIQTNSBVKU-AATRIKPKSA-N
XLogP3.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 154843287) is 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(/C=C/c2ccnn2CC2CCC2)nc1C(=O)O.
What is the InChIKey of 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is TWAGKIQTNSBVKU-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-14(15(19)20)17-13(21-10)6-5-12-7-8-16-18(12)9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,19,20)/b6-5+.
What are the key properties of 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(cyclobutylmethyl)pyrazol-3-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 154843287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).