methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate

C11H9BrN2O2 — CID 45496305

IUPACmethyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,14)
InChIKeyUEHVYCSHYVHJKC-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.63
Rot. Bonds2

About methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate

methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 45496305) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID45496305
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Namemethyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,14)
InChIKeyUEHVYCSHYVHJKC-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82635283
methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
CID 168596031
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 121205064
3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 170223650
3,5-bis(3-bromophenyl)-1H-pyrazole
CID 19587667
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
methyl 6-(3-bromophenyl)-2-ethylpyridine-3-carboxylate
CID 134280333

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate (CID 45496305) is methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is UEHVYCSHYVHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 281.11 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 45496305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).