2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate

C9H12N2O3 — CID 67804014

IUPAC2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1[nH]c(C)cc1=O
InChIInChI=1S/C9H12N2O3/c1-3-9(13)14-5-4-11-8(12)6-7(2)10-11/h3,6,10H,1,4-5H2,2H3
InChIKeySAFKXNNMJMRSII-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.21
Rot. Bonds4

About 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate (PubChem CID 67804014) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
PubChem CID67804014
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1[nH]c(C)cc1=O
InChIInChI=1S/C9H12N2O3/c1-3-9(13)14-5-4-11-8(12)6-7(2)10-11/h3,6,10H,1,4-5H2,2H3
InChIKeySAFKXNNMJMRSII-UHFFFAOYSA-N
XLogP0.21
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
ethyl 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 66022558
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
Ethyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 639724
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 20295815
1-Ethoxycarbonylmethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 21062966
ethyl 2-(cyanomethyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 21501937
Ethyl 1-(2-cyanoethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 21501945
2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one
CID 22759491

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate (CID 67804014) is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate is C=CC(=O)OCCn1[nH]c(C)cc1=O.
What is the InChIKey of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate?
The InChIKey is SAFKXNNMJMRSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-9(13)14-5-4-11-8(12)6-7(2)10-11/h3,6,10H,1,4-5H2,2H3.
What are the key properties of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate?
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate has a molecular weight of 196.21 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate is sourced from PubChem (CID 67804014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).