ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate

C10H16N2O3 — CID 139635947

IUPACethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCCCn1[nH]c(C(=O)OCC)cc1=O
InChIInChI=1S/C10H16N2O3/c1-3-5-6-12-9(13)7-8(11-12)10(14)15-4-2/h7,11H,3-6H2,1-2H3
InChIKeyYSWPEKQFBCAZQV-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.15
Rot. Bonds5

About ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 139635947) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID139635947
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCCCn1[nH]c(C(=O)OCC)cc1=O
InChIInChI=1S/C10H16N2O3/c1-3-5-6-12-9(13)7-8(11-12)10(14)15-4-2/h7,11H,3-6H2,1-2H3
InChIKeyYSWPEKQFBCAZQV-UHFFFAOYSA-N
XLogP1.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
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 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 123279708
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 175566014
5-Hydroxy-1-[2-(4-morpholinyl)ethyl]-1h-pyrazole-3-carboxylic acid ethyl ester
CID 20604555
1-Ethoxycarbonylmethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 21062966
ethyl 2-(cyanomethyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 21501937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate (CID 139635947) is ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate is CCCCn1[nH]c(C(=O)OCC)cc1=O.
What is the InChIKey of ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is YSWPEKQFBCAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-5-6-12-9(13)7-8(11-12)10(14)15-4-2/h7,11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139635947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).