5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

C18H17BrN4O5 — CID 19454747

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN4O5/c1-10-17(19)11(2)22(21-10)9-13-5-7-16(28-13)18(24)20-14-6-4-12(27-3)8-15(14)23(25)26/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyMSUJUIXCVWJMGV-UHFFFAOYSA-N
MW449.26 g/mol
LogP4.07
Rot. Bonds6

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 19454747) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
PubChem CID19454747
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN4O5/c1-10-17(19)11(2)22(21-10)9-13-5-7-16(28-13)18(24)20-14-6-4-12(27-3)8-15(14)23(25)26/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyMSUJUIXCVWJMGV-UHFFFAOYSA-N
XLogP4.07
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19466042
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
N-(4-methoxy-2-nitrophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 3588829
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 19525497
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-carboxamide
CID 19456583
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408338
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide
CID 19454787
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19448346
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (CID 19454747) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is COc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is MSUJUIXCVWJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c1-10-17(19)11(2)22(21-10)9-13-5-7-16(28-13)18(24)20-14-6-4-12(27-3)8-15(14)23(25)26/h4-8H,9H2,1-3H3,(H,20,24).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).