ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate

C9H13N3O4 — CID 70820608

IUPACethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-10-9(15)6-5-7(13)12-11-6/h5H,2-4H2,1H3,(H,10,15)(H2,11,12,13)
InChIKeyHHSHNHLGNUZAIV-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.61
Rot. Bonds5

About ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate

ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate (PubChem CID 70820608) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate
PubChem CID70820608
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-10-9(15)6-5-7(13)12-11-6/h5H,2-4H2,1H3,(H,10,15)(H2,11,12,13)
InChIKeyHHSHNHLGNUZAIV-UHFFFAOYSA-N
XLogP-0.61
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-carbamoyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 54068137
3-[(5-Oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoic acid
CID 88998072
3-[(5-Oxo-1,2-dihydropyrazole-3-carbonyl)amino]butanoic acid
CID 140557770
ethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 61802928
3-methoxy-N-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanamide
CID 108460727
N-(3-ethoxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 108466314
N-(3-butoxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 108466315
5-oxo-N-(3-propan-2-yloxypropyl)-1,2-dihydropyrazole-3-carboxamide
CID 108466365
N-(3-methoxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 110600663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate (CID 70820608) is ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate?
The InChIKey is HHSHNHLGNUZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-16-8(14)3-4-10-9(15)6-5-7(13)12-11-6/h5H,2-4H2,1H3,(H,10,15)(H2,11,12,13).
What are the key properties of ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate?
ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate has a molecular weight of 227.22 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]propanoate is sourced from PubChem (CID 70820608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).