N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C18H17BrN4O5 — CID 19297459

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H17BrN4O5/c19-13-10-21-22(11-13)9-3-8-20-18(24)17-7-6-14(28-17)12-27-16-5-2-1-4-15(16)23(25)26/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,24)
InChIKeyODXBLZJIFPRXFU-UHFFFAOYSA-N
MW449.26 g/mol
LogP3.55
Rot. Bonds9

About N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19297459) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19297459
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H17BrN4O5/c19-13-10-21-22(11-13)9-3-8-20-18(24)17-7-6-14(28-17)12-27-16-5-2-1-4-15(16)23(25)26/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,24)
InChIKeyODXBLZJIFPRXFU-UHFFFAOYSA-N
XLogP3.55
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446298
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19297483
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295432
4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
CID 118636159
5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide
CID 19297569
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
CID 19297574
5-(naphthalen-1-yloxymethyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574689
N-[3-(4-chloropyrazol-1-yl)propyl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19330323
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574729
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19281797
N-(1,3-dimethylpyrazol-4-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346038

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19297459) is N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(NCCCn1cc(Br)cn1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is ODXBLZJIFPRXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c19-13-10-21-22(11-13)9-3-8-20-18(24)17-7-6-14(28-17)12-27-16-5-2-1-4-15(16)23(25)26/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,24).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19297459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).