methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate

C22H16Br2N2O3 — CID 19586233

IUPACmethyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)o1
InChIInChI=1S/C22H16Br2N2O3/c1-28-22(27)21-9-8-18(29-21)13-26-20(15-5-3-7-17(24)11-15)12-19(25-26)14-4-2-6-16(23)10-14/h2-12H,13H2,1H3
InChIKeyKYHOCOLZJGRKCI-UHFFFAOYSA-N
MW516.19 g/mol
LogP6.17
Rot. Bonds5

About methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate (PubChem CID 19586233) has the molecular formula C22H16Br2N2O3 and a molecular weight of 516.19 g/mol. Its IUPAC name is methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
PubChem CID19586233
Molecular FormulaC22H16Br2N2O3
Molecular Weight516.19 g/mol
Exact Mass513.95
IUPAC Namemethyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)o1
InChIInChI=1S/C22H16Br2N2O3/c1-28-22(27)21-9-8-18(29-21)13-26-20(15-5-3-7-17(24)11-15)12-19(25-26)14-4-2-6-16(23)10-14/h2-12H,13H2,1H3
InChIKeyKYHOCOLZJGRKCI-UHFFFAOYSA-N
XLogP6.17
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate (CID 19586233) is methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)o1.
What is the InChIKey of methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is KYHOCOLZJGRKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O3/c1-28-22(27)21-9-8-18(29-21)13-26-20(15-5-3-7-17(24)11-15)12-19(25-26)14-4-2-6-16(23)10-14/h2-12H,13H2,1H3.
What are the key properties of methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 516.19 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 19586233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).