methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate

C9H9N5O2 — CID 58531134

IUPACmethyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate
SMILESCOC(=O)n1nc(-c2ccncn2)cc1N
InChIInChI=1S/C9H9N5O2/c1-16-9(15)14-8(10)4-7(13-14)6-2-3-11-5-12-6/h2-5H,10H2,1H3
InChIKeyZKQCHWYBYXRWIL-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.54
Rot. Bonds1

About methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate

methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate (PubChem CID 58531134) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate
PubChem CID58531134
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Namemethyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate
SMILESCOC(=O)n1nc(-c2ccncn2)cc1N
InChIInChI=1S/C9H9N5O2/c1-16-9(15)14-8(10)4-7(13-14)6-2-3-11-5-12-6/h2-5H,10H2,1H3
InChIKeyZKQCHWYBYXRWIL-UHFFFAOYSA-N
XLogP0.54
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate?
The IUPAC name of methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate (CID 58531134) is methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate.
What is the SMILES notation for methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate?
The canonical SMILES for methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate is COC(=O)n1nc(-c2ccncn2)cc1N.
What is the InChIKey of methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate?
The InChIKey is ZKQCHWYBYXRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-16-9(15)14-8(10)4-7(13-14)6-2-3-11-5-12-6/h2-5H,10H2,1H3.
What are the key properties of methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate?
methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate is sourced from PubChem (CID 58531134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).