ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate

C17H21N3O3 — CID 971042

IUPACethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-5-23-15(21)12-13(11-9-7-6-8-10-11)20(19-14(12)18)16(22)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19)
InChIKeyGBQHEKAGZSNEBI-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate

ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate (PubChem CID 971042) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate
PubChem CID971042
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-5-23-15(21)12-13(11-9-7-6-8-10-11)20(19-14(12)18)16(22)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19)
InChIKeyGBQHEKAGZSNEBI-UHFFFAOYSA-N
XLogP3.00
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate (CID 971042) is ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The InChIKey is GBQHEKAGZSNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-23-15(21)12-13(11-9-7-6-8-10-11)20(19-14(12)18)16(22)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19).
What are the key properties of ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate?
ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(2,2-dimethylpropanoyl)-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 971042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).