5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate

C9H6BrN2O3- — CID 3574616

IUPAC5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C9H7BrN2O3/c10-6-3-11-12(4-6)5-7-1-2-8(15-7)9(13)14/h1-4H,5H2,(H,13,14)/p-1
InChIKeyMWZJSLYKHKNNFV-UHFFFAOYSA-M
MW270.06 g/mol
LogP0.65
Rot. Bonds3

About 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate

5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 3574616) has the molecular formula C9H6BrN2O3- and a molecular weight of 270.06 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID3574616
Molecular FormulaC9H6BrN2O3-
Molecular Weight270.06 g/mol
Exact Mass268.96
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C9H7BrN2O3/c10-6-3-11-12(4-6)5-7-1-2-8(15-7)9(13)14/h1-4H,5H2,(H,13,14)/p-1
InChIKeyMWZJSLYKHKNNFV-UHFFFAOYSA-M
XLogP0.65
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
5-[(4-bromopyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 35334164
(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86876046
5-[(4-bromopyrazol-1-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35334176
(4-methoxyphenyl)methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86876049
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 35334159
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 124702289
(2R)-4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]morpholine-2-carboxylic acid
CID 129415641
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 86895803
5-[(4-bromopyrazol-1-yl)methyl]-N-(1-phenylpyrazol-3-yl)furan-2-carboxamide
CID 86876078

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate (CID 3574616) is 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate is O=C([O-])c1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is MWZJSLYKHKNNFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7BrN2O3/c10-6-3-11-12(4-6)5-7-1-2-8(15-7)9(13)14/h1-4H,5H2,(H,13,14)/p-1.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 270.06 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 3574616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).