hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C14H19N3O2S — CID 87044314

IUPAChexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCOC(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14(18)12-10-20-13(16-12)11-8-15-17(2)9-11/h8-10H,3-7H2,1-2H3
InChIKeyRQTSFPQREHRLOV-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.28
Rot. Bonds7

About hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 87044314) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namehexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID87044314
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namehexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCOC(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14(18)12-10-20-13(16-12)11-8-15-17(2)9-11/h8-10H,3-7H2,1-2H3
InChIKeyRQTSFPQREHRLOV-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55867483
2-(1-methylpyrazol-4-yl)ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 75421140
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994834
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
2-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 51101862
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866842
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55867877
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866968
[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine
CID 97178772

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 87044314) is hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is CCCCCCOC(=O)c1csc(-c2cnn(C)c2)n1.
What is the InChIKey of hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is RQTSFPQREHRLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14(18)12-10-20-13(16-12)11-8-15-17(2)9-11/h8-10H,3-7H2,1-2H3.
What are the key properties of hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87044314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).