ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate

C13H18N4O2S — CID 116527096

IUPACethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCn2cccn2)sc1C
InChIInChI=1S/C13H18N4O2S/c1-3-19-12(18)11-10(2)20-13(16-11)14-6-4-8-17-9-5-7-15-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,16)
InChIKeyFIXUSXZFROQOIU-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.33
Rot. Bonds7

About ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate (PubChem CID 116527096) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate
PubChem CID116527096
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCCCn2cccn2)sc1C
InChIInChI=1S/C13H18N4O2S/c1-3-19-12(18)11-10(2)20-13(16-11)14-6-4-8-17-9-5-7-15-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,16)
InChIKeyFIXUSXZFROQOIU-UHFFFAOYSA-N
XLogP2.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106106707
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
ethyl 5-methyl-2-(2-pyridin-2-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526337
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353
4-methyl-2-(2-pyrazol-1-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80569708
methyl 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113307000
ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 116526595
4-amino-2-(ethylamino)-N-(3-pyrazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 116672549
methyl 6-(3-pyrazol-1-ylpropylamino)pyrazine-2-carboxylate
CID 113247403
ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 37393923
methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate
CID 107040608

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate (CID 116527096) is ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCCCn2cccn2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is FIXUSXZFROQOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-19-12(18)11-10(2)20-13(16-11)14-6-4-8-17-9-5-7-15-17/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,16).
What are the key properties of ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(3-pyrazol-1-ylpropylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116527096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).