(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate

C13H20N4O2 — CID 106713736

IUPAC(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate
SMILESCC(C)(C#N)CCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H20N4O2/c1-13(2,10-14)6-3-4-8-19-12(18)9-17-7-5-11(15)16-17/h5,7H,3-4,6,8-9H2,1-2H3,(H2,15,16)
InChIKeyULYWOEIPJUMHGP-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.73
Rot. Bonds7

About (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate

(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 106713736) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate
PubChem CID106713736
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate
SMILESCC(C)(C#N)CCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H20N4O2/c1-13(2,10-14)6-3-4-8-19-12(18)9-17-7-5-11(15)16-17/h5,7H,3-4,6,8-9H2,1-2H3,(H2,15,16)
InChIKeyULYWOEIPJUMHGP-UHFFFAOYSA-N
XLogP1.73
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate (CID 106713736) is (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate is CC(C)(C#N)CCCCOC(=O)Cn1ccc(N)n1.
What is the InChIKey of (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is ULYWOEIPJUMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,10-14)6-3-4-8-19-12(18)9-17-7-5-11(15)16-17/h5,7H,3-4,6,8-9H2,1-2H3,(H2,15,16).
What are the key properties of (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate?
(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 264.33 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 106713736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).