ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate

C11H16BrN3O2 — CID 112707157

IUPACethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCC2)c(N)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-2-17-11(16)9-8(12)10(13)15(14-9)7-5-3-4-6-7/h7H,2-6,13H2,1H3
InChIKeyIZHAHDGKZZPKDA-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.52
Rot. Bonds3

About ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate

ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate (PubChem CID 112707157) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
PubChem CID112707157
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Nameethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCC2)c(N)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-2-17-11(16)9-8(12)10(13)15(14-9)7-5-3-4-6-7/h7H,2-6,13H2,1H3
InChIKeyIZHAHDGKZZPKDA-UHFFFAOYSA-N
XLogP2.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate (CID 112707157) is ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCC2)c(N)c1Br.
What is the InChIKey of ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate?
The InChIKey is IZHAHDGKZZPKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-2-17-11(16)9-8(12)10(13)15(14-9)7-5-3-4-6-7/h7H,2-6,13H2,1H3.
What are the key properties of ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate?
ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate is sourced from PubChem (CID 112707157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).