5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

C10H9BrN2O3 — CID 61035409

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(Cn2cc(Br)cn2)cc1C(=O)O
InChIInChI=1S/C10H9BrN2O3/c1-6-9(10(14)15)2-8(16-6)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyLNUKEJXFHDTVET-UHFFFAOYSA-N
MW285.10 g/mol
LogP2.29
Rot. Bonds3

About 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 61035409) has the molecular formula C10H9BrN2O3 and a molecular weight of 285.10 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID61035409
Molecular FormulaC10H9BrN2O3
Molecular Weight285.10 g/mol
Exact Mass283.98
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(Cn2cc(Br)cn2)cc1C(=O)O
InChIInChI=1S/C10H9BrN2O3/c1-6-9(10(14)15)2-8(16-6)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyLNUKEJXFHDTVET-UHFFFAOYSA-N
XLogP2.29
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid (CID 61035409) is 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(Cn2cc(Br)cn2)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LNUKEJXFHDTVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3/c1-6-9(10(14)15)2-8(16-6)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 285.10 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 61035409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).