(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate

C11H11BrN4O2 — CID 104808464

IUPAC(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2ccc(Br)cn2)n1
InChIInChI=1S/C11H11BrN4O2/c12-8-1-2-9(14-5-8)7-18-11(17)6-16-4-3-10(13)15-16/h1-5H,6-7H2,(H2,13,15)
InChIKeyQGUICPUILHNMCX-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.37
Rot. Bonds4

About (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate

(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 104808464) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID104808464
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2ccc(Br)cn2)n1
InChIInChI=1S/C11H11BrN4O2/c12-8-1-2-9(14-5-8)7-18-11(17)6-16-4-3-10(13)15-16/h1-5H,6-7H2,(H2,13,15)
InChIKeyQGUICPUILHNMCX-UHFFFAOYSA-N
XLogP1.37
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate (CID 104808464) is (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate is Nc1ccn(CC(=O)OCc2ccc(Br)cn2)n1.
What is the InChIKey of (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is QGUICPUILHNMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-8-1-2-9(14-5-8)7-18-11(17)6-16-4-3-10(13)15-16/h1-5H,6-7H2,(H2,13,15).
What are the key properties of (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate?
(5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 311.14 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 104808464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).