methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate

C13H18N4O2S — CID 107040608

IUPACmethyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCn2cccn2)n1
InChIInChI=1S/C13H18N4O2S/c1-19-12(18)5-4-11-10-20-13(16-11)14-6-2-8-17-9-3-7-15-17/h3,7,9-10H,2,4-6,8H2,1H3,(H,14,16)
InChIKeyUKERBAQXBZEGEC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.95
Rot. Bonds8

About methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040608) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107040608
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCn2cccn2)n1
InChIInChI=1S/C13H18N4O2S/c1-19-12(18)5-4-11-10-20-13(16-11)14-6-2-8-17-9-3-7-15-17/h3,7,9-10H,2,4-6,8H2,1H3,(H,14,16)
InChIKeyUKERBAQXBZEGEC-UHFFFAOYSA-N
XLogP1.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.95
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

4-ethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-amine
CID 115681727
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040045
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate (CID 107040608) is methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCCCn2cccn2)n1.
What is the InChIKey of methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is UKERBAQXBZEGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-19-12(18)5-4-11-10-20-13(16-11)14-6-2-8-17-9-3-7-15-17/h3,7,9-10H,2,4-6,8H2,1H3,(H,14,16).
What are the key properties of methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 294.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).