ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate

C9H13N3O3 — CID 2807664

IUPACethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-3-15-9(14)6-8(13)10-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H,10,11,13)
InChIKeyGBGMUBXBWPEDDD-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.31
Rot. Bonds4

About ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate

ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate (PubChem CID 2807664) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate
PubChem CID2807664
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-3-15-9(14)6-8(13)10-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H,10,11,13)
InChIKeyGBGMUBXBWPEDDD-UHFFFAOYSA-N
XLogP0.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(1H-pyrazol-5-ylamino)propanoate
CID 2807822
methyl 3-(3-amino-1H-pyrazol-1-yl)propanoate
CID 63949312
N-(1-ethyl-1H-pyrazol-3-yl)acetamide
CID 68075151
1-[1-(3-Methoxypropyl)pyrazol-3-yl]-3-propylurea
CID 72008027
2-(2-methoxyethylsulfanyl)-N-(1-methylpyrazol-3-yl)acetamide
CID 45812149
3-[3-[[2-(Diethylamino)acetyl]amino]pyrazol-1-yl]propanamide
CID 72010495
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-methoxy-2,2-dimethylpropanamide
CID 132970581
N-[1-(2-fluoroethyl)pyrazol-3-yl]propanamide
CID 140163495
N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide
CID 140163502
Ethyl 3-oxo-3-[[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]propanoate
CID 155595167
N-(1-methyl-1h-pyrazol-3-yl)-3-oxobutanamide
CID 13165835
Ethyl 2-fluoro-3-[(1-methylpyrazol-3-yl)amino]butanoate
CID 115774794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate (CID 2807664) is ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccn(C)n1.
What is the InChIKey of ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate?
The InChIKey is GBGMUBXBWPEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-15-9(14)6-8(13)10-7-4-5-12(2)11-7/h4-5H,3,6H2,1-2H3,(H,10,11,13).
What are the key properties of ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate?
ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate has a molecular weight of 211.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-methylpyrazol-3-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 2807664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).