ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate

C7H11N3O3 — CID 13133524

IUPACethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1N
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)5-4(8)6(11)10(2)9-5/h9H,3,8H2,1-2H3
InChIKeyLAQPJBITLQCYIJ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.53
Rot. Bonds2

About ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate

ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 13133524) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID13133524
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1N
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)5-4(8)6(11)10(2)9-5/h9H,3,8H2,1-2H3
InChIKeyLAQPJBITLQCYIJ-UHFFFAOYSA-N
XLogP-0.53
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate (CID 13133524) is ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(C)c(=O)c1N.
What is the InChIKey of ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is LAQPJBITLQCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-13-7(12)5-4(8)6(11)10(2)9-5/h9H,3,8H2,1-2H3.
What are the key properties of ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-methyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 13133524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).