5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide

C19H12BrN7O4 — CID 19465268

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
SMILESN#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C19H12BrN7O4/c20-15-11-25(24-18(15)27(29)30)10-14-6-7-16(31-14)19(28)23-17-12(8-21)9-22-26(17)13-4-2-1-3-5-13/h1-7,9,11H,10H2,(H,23,28)
InChIKeyHVDYKNWPPIXMBJ-UHFFFAOYSA-N
MW482.25 g/mol
LogP3.50
Rot. Bonds6

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide (PubChem CID 19465268) has the molecular formula C19H12BrN7O4 and a molecular weight of 482.25 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
PubChem CID19465268
Molecular FormulaC19H12BrN7O4
Molecular Weight482.25 g/mol
Exact Mass481.01
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
SMILESN#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C19H12BrN7O4/c20-15-11-25(24-18(15)27(29)30)10-14-6-7-16(31-14)19(28)23-17-12(8-21)9-22-26(17)13-4-2-1-3-5-13/h1-7,9,11H,10H2,(H,23,28)
InChIKeyHVDYKNWPPIXMBJ-UHFFFAOYSA-N
XLogP3.50
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19454931
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19465140
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19463436
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19465114
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19463467
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 19463438
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19465319
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
5-[(4-tert-butylphenoxy)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19452545
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide (CID 19465268) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide is N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide?
The InChIKey is HVDYKNWPPIXMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN7O4/c20-15-11-25(24-18(15)27(29)30)10-14-6-7-16(31-14)19(28)23-17-12(8-21)9-22-26(17)13-4-2-1-3-5-13/h1-7,9,11H,10H2,(H,23,28).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide has a molecular weight of 482.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 19465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).