ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate

C12H20N4O4 — CID 70837925

IUPACethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate
SMILESCCCOCCn1nc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C12H20N4O4/c1-3-6-19-7-5-16-10(11(14)17)8(13)9(15-16)12(18)20-4-2/h3-7,13H2,1-2H3,(H2,14,17)
InChIKeySXXJWYDHKWTIRJ-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.17
Rot. Bonds8

About ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate

ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate (PubChem CID 70837925) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate
PubChem CID70837925
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Nameethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate
SMILESCCCOCCn1nc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C12H20N4O4/c1-3-6-19-7-5-16-10(11(14)17)8(13)9(15-16)12(18)20-4-2/h3-7,13H2,1-2H3,(H2,14,17)
InChIKeySXXJWYDHKWTIRJ-UHFFFAOYSA-N
XLogP0.17
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate (CID 70837925) is ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate is CCCOCCn1nc(C(=O)OCC)c(N)c1C(N)=O.
What is the InChIKey of ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate?
The InChIKey is SXXJWYDHKWTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-6-19-7-5-16-10(11(14)17)8(13)9(15-16)12(18)20-4-2/h3-7,13H2,1-2H3,(H2,14,17).
What are the key properties of ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate?
ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 70837925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).