ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C15H14N4O3S — CID 46889156

IUPACethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2CO)[nH]n1
InChIInChI=1S/C15H14N4O3S/c1-2-22-15(21)11-6-10(18-19-11)13-12(8-20)17-14(23-13)9-4-3-5-16-7-9/h3-7,20H,2,8H2,1H3,(H,18,19)
InChIKeyYJDBUGHLUPJGHC-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.26
Rot. Bonds5

About ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 46889156) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID46889156
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Nameethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2CO)[nH]n1
InChIInChI=1S/C15H14N4O3S/c1-2-22-15(21)11-6-10(18-19-11)13-12(8-20)17-14(23-13)9-4-3-5-16-7-9/h3-7,20H,2,8H2,1H3,(H,18,19)
InChIKeyYJDBUGHLUPJGHC-UHFFFAOYSA-N
XLogP2.26
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 46889156) is ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2CO)[nH]n1.
What is the InChIKey of ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is YJDBUGHLUPJGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-2-22-15(21)11-6-10(18-19-11)13-12(8-20)17-14(23-13)9-4-3-5-16-7-9/h3-7,20H,2,8H2,1H3,(H,18,19).
What are the key properties of ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).