ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate

C16H19N3O3 — CID 5054602

IUPACethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-3-8-14(20)18-15-13(16(21)22-4-2)11-17-19(15)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyBXIYNMBJAKNZRE-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.79
Rot. Bonds6

About ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate

ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate (PubChem CID 5054602) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
PubChem CID5054602
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-3-8-14(20)18-15-13(16(21)22-4-2)11-17-19(15)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyBXIYNMBJAKNZRE-UHFFFAOYSA-N
XLogP2.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108761389
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 2213807
ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19550193
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55437084

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate (CID 5054602) is ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate is CCCC(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1.
What is the InChIKey of ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate?
The InChIKey is BXIYNMBJAKNZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-8-14(20)18-15-13(16(21)22-4-2)11-17-19(15)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,20).
What are the key properties of ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 5054602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).