4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate

C10H14N4O2 — CID 62111763

IUPAC4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate
SMILESN#CCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C10H14N4O2/c11-5-2-1-3-7-16-10(15)8-14-6-4-9(12)13-14/h4,6H,1-3,7-8H2,(H2,12,13)
InChIKeyQDHAXMNPLODKBN-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.70
Rot. Bonds6

About 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate

4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62111763) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62111763
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate
SMILESN#CCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C10H14N4O2/c11-5-2-1-3-7-16-10(15)8-14-6-4-9(12)13-14/h4,6H,1-3,7-8H2,(H2,12,13)
InChIKeyQDHAXMNPLODKBN-UHFFFAOYSA-N
XLogP0.70
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.70
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 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate (CID 62111763) is 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate is N#CCCCCOC(=O)Cn1ccc(N)n1.
What is the InChIKey of 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is QDHAXMNPLODKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c11-5-2-1-3-7-16-10(15)8-14-6-4-9(12)13-14/h4,6H,1-3,7-8H2,(H2,12,13).
What are the key properties of 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate?
4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 222.25 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62111763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).