2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid

C12H16BrN3O2 — CID 79283138

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H16BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h1H,5-8H2,2-3H3,(H,17,18)
InChIKeyHRYOQRBAZDCHDF-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.26
Rot. Bonds6

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79283138) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79283138
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H16BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h1H,5-8H2,2-3H3,(H,17,18)
InChIKeyHRYOQRBAZDCHDF-UHFFFAOYSA-N
XLogP1.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid (CID 79283138) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is HRYOQRBAZDCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h1H,5-8H2,2-3H3,(H,17,18).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 314.18 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).