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

C17H21BrN2O4 — CID 2859133

IUPACethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3
InChIKeyLGTWTGYCOMSWCB-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.95
Rot. Bonds3

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

ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 2859133) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID2859133
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nameethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3
InChIKeyLGTWTGYCOMSWCB-UHFFFAOYSA-N
XLogP2.95
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (CID 2859133) is ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)(C)C)C1.
What is the InChIKey of ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is LGTWTGYCOMSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3.
What are the key properties of ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2859133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).