ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate

C18H24N2O4 — CID 3114072

IUPACethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-5-24-16(22)14-12-18(23,17(2,3)4)20(19-14)15(21)11-13-9-7-6-8-10-13/h6-10,23H,5,11-12H2,1-4H3
InChIKeyUPCSGZCKIINCPL-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.12
Rot. Bonds4

About ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate

ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate (PubChem CID 3114072) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
PubChem CID3114072
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-5-24-16(22)14-12-18(23,17(2,3)4)20(19-14)15(21)11-13-9-7-6-8-10-13/h6-10,23H,5,11-12H2,1-4H3
InChIKeyUPCSGZCKIINCPL-UHFFFAOYSA-N
XLogP2.12
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate (CID 3114072) is ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The InChIKey is UPCSGZCKIINCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-24-16(22)14-12-18(23,17(2,3)4)20(19-14)15(21)11-13-9-7-6-8-10-13/h6-10,23H,5,11-12H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3114072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).