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

C19H21BrN4O4 — CID 19465130

IUPACN-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C19H21BrN4O4/c20-15-9-23(22-18(15)24(26)27)8-14-1-2-16(28-14)19(25)21-17-12-4-10-3-11(6-12)7-13(17)5-10/h1-2,9-13,17H,3-8H2,(H,21,25)
InChIKeyZBVPLFDKAAQJSG-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.75
Rot. Bonds5

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

N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19465130) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19465130
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC NameN-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C19H21BrN4O4/c20-15-9-23(22-18(15)24(26)27)8-14-1-2-16(28-14)19(25)21-17-12-4-10-3-11(6-12)7-13(17)5-10/h1-2,9-13,17H,3-8H2,(H,21,25)
InChIKeyZBVPLFDKAAQJSG-UHFFFAOYSA-N
XLogP3.75
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.75
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'}

Analyze N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19465140
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-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19463436
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19463467
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-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224
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-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide
CID 19465138
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19465319
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19465130) is N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is ZBVPLFDKAAQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c20-15-9-23(22-18(15)24(26)27)8-14-1-2-16(28-14)19(25)21-17-12-4-10-3-11(6-12)7-13(17)5-10/h1-2,9-13,17H,3-8H2,(H,21,25).
What are the key properties of N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).