5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide

C15H12BrN5O5 — CID 5434410

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1
InChIInChI=1S/C15H12BrN5O5/c1-9-2-3-10(25-9)6-17-18-15(22)13-5-4-11(26-13)7-20-8-12(16)14(19-20)21(23)24/h2-6,8H,7H2,1H3,(H,18,22)/b17-6-
InChIKeyREYYASOMNNDUHA-FMQZQXMHSA-N
MW422.20 g/mol
LogP2.86
Rot. Bonds6

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide (PubChem CID 5434410) has the molecular formula C15H12BrN5O5 and a molecular weight of 422.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
PubChem CID5434410
Molecular FormulaC15H12BrN5O5
Molecular Weight422.20 g/mol
Exact Mass421.00
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1
InChIInChI=1S/C15H12BrN5O5/c1-9-2-3-10(25-9)6-17-18-15(22)13-5-4-11(26-13)7-20-8-12(16)14(19-20)21(23)24/h2-6,8H,7H2,1H3,(H,18,22)/b17-6-
InChIKeyREYYASOMNNDUHA-FMQZQXMHSA-N
XLogP2.86
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide (CID 5434410) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide is Cc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide?
The InChIKey is REYYASOMNNDUHA-FMQZQXMHSA-N. The full InChI is InChI=1S/C15H12BrN5O5/c1-9-2-3-10(25-9)6-17-18-15(22)13-5-4-11(26-13)7-20-8-12(16)14(19-20)21(23)24/h2-6,8H,7H2,1H3,(H,18,22)/b17-6-.
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 422.20 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 5434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).