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

C7H11N3O3 — CID 54395936

IUPACmethyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCn1[nH]c(C(=O)OC)c(N)c1=O
InChIInChI=1S/C7H11N3O3/c1-3-10-6(11)4(8)5(9-10)7(12)13-2/h9H,3,8H2,1-2H3
InChIKeyVJYFEYRTDRTSGU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.43
Rot. Bonds2

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

methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 54395936) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID54395936
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Namemethyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCn1[nH]c(C(=O)OC)c(N)c1=O
InChIInChI=1S/C7H11N3O3/c1-3-10-6(11)4(8)5(9-10)7(12)13-2/h9H,3,8H2,1-2H3
InChIKeyVJYFEYRTDRTSGU-UHFFFAOYSA-N
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate (CID 54395936) is methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate is CCn1[nH]c(C(=O)OC)c(N)c1=O.
What is the InChIKey of methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is VJYFEYRTDRTSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-10-6(11)4(8)5(9-10)7(12)13-2/h9H,3,8H2,1-2H3.
What are the key properties of methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate?
methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 54395936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).