methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C11H9BrN2O2 — CID 3239557

IUPACmethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeyIRKMOAWZRZMSCU-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.63
Rot. Bonds2

About methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 3239557) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID3239557
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Namemethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeyIRKMOAWZRZMSCU-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 3239557) is methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is IRKMOAWZRZMSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(4-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-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 3239557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).