methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate

C17H13N3O2S — CID 145143106

IUPACmethyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESC#Cc1cccc(-c2nc(C(=O)OC)c(Cn3cccn3)s2)c1
InChIInChI=1S/C17H13N3O2S/c1-3-12-6-4-7-13(10-12)16-19-15(17(21)22-2)14(23-16)11-20-9-5-8-18-20/h1,4-10H,11H2,2H3
InChIKeyLNWUOFRUDCBYHW-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate

methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate (PubChem CID 145143106) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate
PubChem CID145143106
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Namemethyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESC#Cc1cccc(-c2nc(C(=O)OC)c(Cn3cccn3)s2)c1
InChIInChI=1S/C17H13N3O2S/c1-3-12-6-4-7-13(10-12)16-19-15(17(21)22-2)14(23-16)11-20-9-5-8-18-20/h1,4-10H,11H2,2H3
InChIKeyLNWUOFRUDCBYHW-UHFFFAOYSA-N
XLogP2.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
CID 145143329
methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
CID 144793747
methyl 5-methyl-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 22494233
methyl 5-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 122477008
methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-trimethylsilylphenyl)-1,3-thiazole-4-carboxylate
CID 160798624
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
1-[2-(3-bromophenyl)-4-methoxy-1,3-thiazol-5-yl]propan-1-one
CID 118609224
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899
methyl 3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzoate
CID 79036936
methyl 2-ethyl-5-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 123763604

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate (CID 145143106) is methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate is C#Cc1cccc(-c2nc(C(=O)OC)c(Cn3cccn3)s2)c1.
What is the InChIKey of methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LNWUOFRUDCBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-3-12-6-4-7-13(10-12)16-19-15(17(21)22-2)14(23-16)11-20-9-5-8-18-20/h1,4-10H,11H2,2H3.
What are the key properties of methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145143106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).