ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate

C9H16N4O2 — CID 71130736

IUPACethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c(N)c1N
InChIInChI=1S/C9H16N4O2/c1-4-15-9(14)7-6(10)8(11)13(12-7)5(2)3/h5H,4,10-11H2,1-3H3
InChIKeyPLUPBYNDAGSXIA-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.81
Rot. Bonds3

About ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate

ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 71130736) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate
PubChem CID71130736
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c(N)c1N
InChIInChI=1S/C9H16N4O2/c1-4-15-9(14)7-6(10)8(11)13(12-7)5(2)3/h5H,4,10-11H2,1-3H3
InChIKeyPLUPBYNDAGSXIA-UHFFFAOYSA-N
XLogP0.81
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate (CID 71130736) is ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)C)c(N)c1N.
What is the InChIKey of ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is PLUPBYNDAGSXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-15-9(14)7-6(10)8(11)13(12-7)5(2)3/h5H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate?
ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-diamino-1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 71130736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).