ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate

C11H11ClIN3O2 — CID 139330069

IUPACethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Cl)n2nc(C)c(I)c2n1
InChIInChI=1S/C11H11ClIN3O2/c1-3-18-9(17)5-7-4-8(12)16-11(14-7)10(13)6(2)15-16/h4H,3,5H2,1-2H3
InChIKeySXHRAPRHDCTAHZ-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.40
Rot. Bonds3

About ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate

ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate (PubChem CID 139330069) has the molecular formula C11H11ClIN3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate
PubChem CID139330069
Molecular FormulaC11H11ClIN3O2
Molecular Weight379.59 g/mol
Exact Mass378.96
IUPAC Nameethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Cl)n2nc(C)c(I)c2n1
InChIInChI=1S/C11H11ClIN3O2/c1-3-18-9(17)5-7-4-8(12)16-11(14-7)10(13)6(2)15-16/h4H,3,5H2,1-2H3
InChIKeySXHRAPRHDCTAHZ-UHFFFAOYSA-N
XLogP2.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate (CID 139330069) is ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate is CCOC(=O)Cc1cc(Cl)n2nc(C)c(I)c2n1.
What is the InChIKey of ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate?
The InChIKey is SXHRAPRHDCTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3O2/c1-3-18-9(17)5-7-4-8(12)16-11(14-7)10(13)6(2)15-16/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate?
ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate has a molecular weight of 379.59 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)acetate is sourced from PubChem (CID 139330069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).