2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid

C12H20N6O2 — CID 83088957

IUPAC2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NCCN=[N+]=[N-])C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C12H20N6O2/c1-12(2,3)10-8(7-18(4)16-10)9(11(19)20)14-5-6-15-17-13/h7,9,14H,5-6H2,1-4H3,(H,19,20)
InChIKeyHXWYCPGGBIBWLK-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.74
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid

2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid (PubChem CID 83088957) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid
PubChem CID83088957
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NCCN=[N+]=[N-])C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C12H20N6O2/c1-12(2,3)10-8(7-18(4)16-10)9(11(19)20)14-5-6-15-17-13/h7,9,14H,5-6H2,1-4H3,(H,19,20)
InChIKeyHXWYCPGGBIBWLK-UHFFFAOYSA-N
XLogP1.74
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid (CID 83088957) is 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NCCN=[N+]=[N-])C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid?
The InChIKey is HXWYCPGGBIBWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-12(2,3)10-8(7-18(4)16-10)9(11(19)20)14-5-6-15-17-13/h7,9,14H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid?
2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid has a molecular weight of 280.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 83088957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).