ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

C12H11N5O2S — CID 23546041

IUPACethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILES[C-]#[N+]c1cnn(-c2ccnc(SCC(=O)OCC)n2)c1
InChIInChI=1S/C12H11N5O2S/c1-3-19-11(18)8-20-12-14-5-4-10(16-12)17-7-9(13-2)6-15-17/h4-7H,3,8H2,1H3
InChIKeyVIGSUAKWLCMMEE-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23546041) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23546041
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILES[C-]#[N+]c1cnn(-c2ccnc(SCC(=O)OCC)n2)c1
InChIInChI=1S/C12H11N5O2S/c1-3-19-11(18)8-20-12-14-5-4-10(16-12)17-7-9(13-2)6-15-17/h4-7H,3,8H2,1H3
InChIKeyVIGSUAKWLCMMEE-UHFFFAOYSA-N
XLogP1.87
TPSA74.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23546041) is ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is [C-]#[N+]c1cnn(-c2ccnc(SCC(=O)OCC)n2)c1.
What is the InChIKey of ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is VIGSUAKWLCMMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-3-19-11(18)8-20-12-14-5-4-10(16-12)17-7-9(13-2)6-15-17/h4-7H,3,8H2,1H3.
What are the key properties of ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 289.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-isocyanopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23546041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).