methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate

C9H13N3O3 — CID 168921827

IUPACmethyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate
SMILESCOC(=O)n1nc(C2CCCO2)cc1N
InChIInChI=1S/C9H13N3O3/c1-14-9(13)12-8(10)5-6(11-12)7-3-2-4-15-7/h5,7H,2-4,10H2,1H3
InChIKeyXAEMTWHQVCPJAZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.93
Rot. Bonds1

About methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate

methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate (PubChem CID 168921827) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate
PubChem CID168921827
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate
SMILESCOC(=O)n1nc(C2CCCO2)cc1N
InChIInChI=1S/C9H13N3O3/c1-14-9(13)12-8(10)5-6(11-12)7-3-2-4-15-7/h5,7H,2-4,10H2,1H3
InChIKeyXAEMTWHQVCPJAZ-UHFFFAOYSA-N
XLogP0.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate (CID 168921827) is methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate is COC(=O)n1nc(C2CCCO2)cc1N.
What is the InChIKey of methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is XAEMTWHQVCPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-14-9(13)12-8(10)5-6(11-12)7-3-2-4-15-7/h5,7H,2-4,10H2,1H3.
What are the key properties of methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate?
methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(oxolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 168921827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).