ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate

C17H21BrN2O2 — CID 162420904

IUPACethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O2/c1-5-22-16(21)14-10-15(17(2,3)4)19-20(14)11-12-6-8-13(18)9-7-12/h6-10H,5,11H2,1-4H3
InChIKeyDSJFFQUUSZYOCO-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.17
Rot. Bonds4

About ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate (PubChem CID 162420904) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
PubChem CID162420904
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O2/c1-5-22-16(21)14-10-15(17(2,3)4)19-20(14)11-12-6-8-13(18)9-7-12/h6-10H,5,11H2,1-4H3
InChIKeyDSJFFQUUSZYOCO-UHFFFAOYSA-N
XLogP4.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate (CID 162420904) is ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate?
The InChIKey is DSJFFQUUSZYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-5-22-16(21)14-10-15(17(2,3)4)19-20(14)11-12-6-8-13(18)9-7-12/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate is sourced from PubChem (CID 162420904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).