ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate

C9H13N3O4 — CID 54068137

IUPACethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCOC(=O)CCn1[nH]c(C(N)=O)cc1=O
InChIInChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-12-7(13)5-6(11-12)9(10)15/h5,11H,2-4H2,1H3,(H2,10,15)
InChIKeyMEMOPPCWEMNRNY-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.77
Rot. Bonds5

About ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate

ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate (PubChem CID 54068137) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate
PubChem CID54068137
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCOC(=O)CCn1[nH]c(C(N)=O)cc1=O
InChIInChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-12-7(13)5-6(11-12)9(10)15/h5,11H,2-4H2,1H3,(H2,10,15)
InChIKeyMEMOPPCWEMNRNY-UHFFFAOYSA-N
XLogP-0.77
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate
CID 70820608

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate (CID 54068137) is ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate is CCOC(=O)CCn1[nH]c(C(N)=O)cc1=O.
What is the InChIKey of ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The InChIKey is MEMOPPCWEMNRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-12-7(13)5-6(11-12)9(10)15/h5,11H,2-4H2,1H3,(H2,10,15).
What are the key properties of ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate?
ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate has a molecular weight of 227.22 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate is sourced from PubChem (CID 54068137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).