ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate

C13H22N2O3 — CID 61381051

IUPACethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate
SMILESCCCCN1N=C(C)C(CCC(=O)OCC)C1=O
InChIInChI=1S/C13H22N2O3/c1-4-6-9-15-13(17)11(10(3)14-15)7-8-12(16)18-5-2/h11H,4-9H2,1-3H3
InChIKeyAOSHWNFDPBLYEL-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.96
Rot. Bonds7

About ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate

ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate (PubChem CID 61381051) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate
PubChem CID61381051
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate
SMILESCCCCN1N=C(C)C(CCC(=O)OCC)C1=O
InChIInChI=1S/C13H22N2O3/c1-4-6-9-15-13(17)11(10(3)14-15)7-8-12(16)18-5-2/h11H,4-9H2,1-3H3
InChIKeyAOSHWNFDPBLYEL-UHFFFAOYSA-N
XLogP1.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate (CID 61381051) is ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate is CCCCN1N=C(C)C(CCC(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate?
The InChIKey is AOSHWNFDPBLYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-6-9-15-13(17)11(10(3)14-15)7-8-12(16)18-5-2/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate?
ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate has a molecular weight of 254.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-butyl-3-methyl-5-oxo-4H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 61381051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).