5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide

C11H11BrN4O2 — CID 6880083

IUPAC5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
SMILESCc1c(/C=N/NC(=O)c2ccc(Br)o2)cnn1C
InChIInChI=1S/C11H11BrN4O2/c1-7-8(6-14-16(7)2)5-13-15-11(17)9-3-4-10(12)18-9/h3-6H,1-2H3,(H,15,17)/b13-5+
InChIKeyMJZZFHAEJWDQRC-WLRTZDKTSA-N
MW311.14 g/mol
LogP1.85
Rot. Bonds3

About 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide

5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide (PubChem CID 6880083) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
PubChem CID6880083
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
SMILESCc1c(/C=N/NC(=O)c2ccc(Br)o2)cnn1C
InChIInChI=1S/C11H11BrN4O2/c1-7-8(6-14-16(7)2)5-13-15-11(17)9-3-4-10(12)18-9/h3-6H,1-2H3,(H,15,17)/b13-5+
InChIKeyMJZZFHAEJWDQRC-WLRTZDKTSA-N
XLogP1.85
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide (CID 6880083) is 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide is Cc1c(/C=N/NC(=O)c2ccc(Br)o2)cnn1C.
What is the InChIKey of 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The InChIKey is MJZZFHAEJWDQRC-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-8(6-14-16(7)2)5-13-15-11(17)9-3-4-10(12)18-9/h3-6H,1-2H3,(H,15,17)/b13-5+.
What are the key properties of 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 311.14 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6880083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).