dodecyl 2-(3-aminopyrazol-1-yl)acetate

C17H31N3O2 — CID 166693963

IUPACdodecyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCCCCCCCCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)15-20-13-12-16(18)19-20/h12-13H,2-11,14-15H2,1H3,(H2,18,19)
InChIKeyRLZBTUMIGCNVCF-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.93
Rot. Bonds13

About dodecyl 2-(3-aminopyrazol-1-yl)acetate

dodecyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 166693963) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is dodecyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Namedodecyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID166693963
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Namedodecyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCCCCCCCCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)15-20-13-12-16(18)19-20/h12-13H,2-11,14-15H2,1H3,(H2,18,19)
InChIKeyRLZBTUMIGCNVCF-UHFFFAOYSA-N
XLogP3.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dodecyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of dodecyl 2-(3-aminopyrazol-1-yl)acetate (CID 166693963) is dodecyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for dodecyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for dodecyl 2-(3-aminopyrazol-1-yl)acetate is CCCCCCCCCCCCOC(=O)Cn1ccc(N)n1.
What is the InChIKey of dodecyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is RLZBTUMIGCNVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)15-20-13-12-16(18)19-20/h12-13H,2-11,14-15H2,1H3,(H2,18,19).
What are the key properties of dodecyl 2-(3-aminopyrazol-1-yl)acetate?
dodecyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 309.45 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 166693963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).