ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate

C11H17N3O3 — CID 75444084

IUPACethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1nn(C)cc1C(=O)OCC
InChIInChI=1S/C11H17N3O3/c1-4-6-9(15)12-10-8(7-14(3)13-10)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyCEFHMKGLXIZMPM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds5

About ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate

ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate (PubChem CID 75444084) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate
PubChem CID75444084
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1nn(C)cc1C(=O)OCC
InChIInChI=1S/C11H17N3O3/c1-4-6-9(15)12-10-8(7-14(3)13-10)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyCEFHMKGLXIZMPM-UHFFFAOYSA-N
XLogP1.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 271299
Ethyl 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylate
CID 429881
Ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
CID 44574653
ethyl 5-[(2,2-dimethylpropanoyl)amino]-1-{2-[(2,2-dimethylpropanoyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 3244478
ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 252927
methyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 15140326
ethyl 4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 135741791
ethyl 5-[(cyclopropylcarbonyl)amino]-1-{2-[(cyclopropylcarbonyl)oxy]ethyl}-1H-pyrazole-4-carboxylate
CID 3243818
US11390631, Example 401
CID 126482572
ethyl 5-isocyanato-1-methyl-1H-pyrazole-4-carboxylate
CID 83383185
ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate
CID 13809946
methyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 20388928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate (CID 75444084) is ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate is CCCC(=O)Nc1nn(C)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate?
The InChIKey is CEFHMKGLXIZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-6-9(15)12-10-8(7-14(3)13-10)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate?
ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butanoylamino)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 75444084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).