[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate

C9H14N4O3 — CID 62325201

IUPAC[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate
SMILESCNC(=O)CCOC(=O)Cn1cc(N)cn1
InChIInChI=1S/C9H14N4O3/c1-11-8(14)2-3-16-9(15)6-13-5-7(10)4-12-13/h4-5H,2-3,6,10H2,1H3,(H,11,14)
InChIKeyDKSHYPDHXLGZSW-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.86
Rot. Bonds5

About [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate

[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 62325201) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate
PubChem CID62325201
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate
SMILESCNC(=O)CCOC(=O)Cn1cc(N)cn1
InChIInChI=1S/C9H14N4O3/c1-11-8(14)2-3-16-9(15)6-13-5-7(10)4-12-13/h4-5H,2-3,6,10H2,1H3,(H,11,14)
InChIKeyDKSHYPDHXLGZSW-UHFFFAOYSA-N
XLogP-0.86
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate (CID 62325201) is [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate is CNC(=O)CCOC(=O)Cn1cc(N)cn1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is DKSHYPDHXLGZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-11-8(14)2-3-16-9(15)6-13-5-7(10)4-12-13/h4-5H,2-3,6,10H2,1H3,(H,11,14).
What are the key properties of [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate?
[3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 226.24 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62325201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).