methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate

C15H17BrN2O2 — CID 62874797

IUPACmethyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-9-12(14(19)20-4)17-18(13)11-7-5-6-10(16)8-11/h5-9H,1-4H3
InChIKeyZYVUAJNWWPIIBR-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.72
Rot. Bonds2

About methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate

methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate (PubChem CID 62874797) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
PubChem CID62874797
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-9-12(14(19)20-4)17-18(13)11-7-5-6-10(16)8-11/h5-9H,1-4H3
InChIKeyZYVUAJNWWPIIBR-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 611222
CID 611222
CID 611223
CID 611223
CID 22831930
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CID 2746772
CID 2746772
CID 10900438
CID 10900438
CID 60773650
CID 60773650
CID 827516
CID 827516
CID 139218879
CID 139218879
CID 12595217
CID 12595217
CID 46899417
CID 46899417
CID 91700519
CID 91700519
CID 12071861
CID 12071861

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate (CID 62874797) is methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate is COC(=O)c1cc(C(C)(C)C)n(-c2cccc(Br)c2)n1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate?
The InChIKey is ZYVUAJNWWPIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2,3)13-9-12(14(19)20-4)17-18(13)11-7-5-6-10(16)8-11/h5-9H,1-4H3.
What are the key properties of methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate?
methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate is sourced from PubChem (CID 62874797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).