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

C10H8BrN3O5 — CID 62274312

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H8BrN3O5/c1-5-6(2-8(19-5)10(15)16)3-13-4-7(11)9(12-13)14(17)18/h2,4H,3H2,1H3,(H,15,16)
InChIKeyRSEXMICWPGWQMA-UHFFFAOYSA-N
MW330.09 g/mol
LogP2.20
Rot. Bonds4

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

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62274312) has the molecular formula C10H8BrN3O5 and a molecular weight of 330.09 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62274312
Molecular FormulaC10H8BrN3O5
Molecular Weight330.09 g/mol
Exact Mass328.96
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H8BrN3O5/c1-5-6(2-8(19-5)10(15)16)3-13-4-7(11)9(12-13)14(17)18/h2,4H,3H2,1H3,(H,15,16)
InChIKeyRSEXMICWPGWQMA-UHFFFAOYSA-N
XLogP2.20
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid (CID 62274312) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is RSEXMICWPGWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O5/c1-5-6(2-8(19-5)10(15)16)3-13-4-7(11)9(12-13)14(17)18/h2,4H,3H2,1H3,(H,15,16).
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 330.09 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62274312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).