ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate

C11H16N2O3 — CID 125098377

IUPACethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(C2CC2)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-16-10(14)6-9-7(2)12-13(11(9)15)8-4-5-8/h8,12H,3-6H2,1-2H3
InChIKeyUDMXDDVKOBHEMJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate

ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate (PubChem CID 125098377) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
PubChem CID125098377
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(C2CC2)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-16-10(14)6-9-7(2)12-13(11(9)15)8-4-5-8/h8,12H,3-6H2,1-2H3
InChIKeyUDMXDDVKOBHEMJ-UHFFFAOYSA-N
XLogP0.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
2-[3-oxo-2,5-di(propan-2-yl)-1H-pyrazol-4-yl]acetic acid
CID 84081834
2-(2-cyclopropyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081835
2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081838
2-(2-cyclobutyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081839
2-(5-ethyl-3-oxo-2-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081843
2-(2-cyclopropyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081844
2-(2-cyclobutyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081845
2-(5-cyclopropyl-3-oxo-2-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081848
2-(5-tert-butyl-3-oxo-2-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081857
2-(2,5-diethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 117124563
2-(2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 117124568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate (CID 125098377) is ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate is CCOC(=O)Cc1c(C)[nH]n(C2CC2)c1=O.
What is the InChIKey of ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The InChIKey is UDMXDDVKOBHEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-16-10(14)6-9-7(2)12-13(11(9)15)8-4-5-8/h8,12H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 125098377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).