methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate

C9H13N3O4 — CID 164537514

IUPACmethyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate
SMILESCOCn1nc(C(=O)OC)c(N)c1C(C)=O
InChIInChI=1S/C9H13N3O4/c1-5(13)8-6(10)7(9(14)16-3)11-12(8)4-15-2/h4,10H2,1-3H3
InChIKeyMMINBYOAGNYKPE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.06
Rot. Bonds4

About methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate

methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate (PubChem CID 164537514) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate
PubChem CID164537514
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate
SMILESCOCn1nc(C(=O)OC)c(N)c1C(C)=O
InChIInChI=1S/C9H13N3O4/c1-5(13)8-6(10)7(9(14)16-3)11-12(8)4-15-2/h4,10H2,1-3H3
InChIKeyMMINBYOAGNYKPE-UHFFFAOYSA-N
XLogP0.06
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate (CID 164537514) is methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate is COCn1nc(C(=O)OC)c(N)c1C(C)=O.
What is the InChIKey of methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate?
The InChIKey is MMINBYOAGNYKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(13)8-6(10)7(9(14)16-3)11-12(8)4-15-2/h4,10H2,1-3H3.
What are the key properties of methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate?
methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 164537514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).