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

C9H12N4O2 — CID 62111585

IUPAC1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCC(C#N)OC(=O)Cn1ccc(N)n1
InChIInChI=1S/C9H12N4O2/c1-2-7(5-10)15-9(14)6-13-4-3-8(11)12-13/h3-4,7H,2,6H2,1H3,(H2,11,12)
InChIKeyNICYEBPPBIBGHL-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.31
Rot. Bonds4

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

1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62111585) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62111585
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCC(C#N)OC(=O)Cn1ccc(N)n1
InChIInChI=1S/C9H12N4O2/c1-2-7(5-10)15-9(14)6-13-4-3-8(11)12-13/h3-4,7H,2,6H2,1H3,(H2,11,12)
InChIKeyNICYEBPPBIBGHL-UHFFFAOYSA-N
XLogP0.31
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate (CID 62111585) is 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate is CCC(C#N)OC(=O)Cn1ccc(N)n1.
What is the InChIKey of 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is NICYEBPPBIBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-2-7(5-10)15-9(14)6-13-4-3-8(11)12-13/h3-4,7H,2,6H2,1H3,(H2,11,12).
What are the key properties of 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate?
1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 208.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62111585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).