N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide

C20H22N4O6 — CID 19282065

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C20H22N4O6/c1-13-19(24(26)27)14(2)23(22-13)11-10-21-20(25)18-9-8-17(30-18)12-29-16-6-4-15(28-3)5-7-16/h4-9H,10-12H2,1-3H3,(H,21,25)
InChIKeyHMRKRCSITQGSIQ-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.02
Rot. Bonds9

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide (PubChem CID 19282065) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
PubChem CID19282065
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C20H22N4O6/c1-13-19(24(26)27)14(2)23(22-13)11-10-21-20(25)18-9-8-17(30-18)12-29-16-6-4-15(28-3)5-7-16/h4-9H,10-12H2,1-3H3,(H,21,25)
InChIKeyHMRKRCSITQGSIQ-UHFFFAOYSA-N
XLogP3.02
TPSA121.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19282070
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19281973
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19281979
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19283093
5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283169
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19330078
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19571719
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448179
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19341197
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide (CID 19282065) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide is COc1ccc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)cc1.
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide?
The InChIKey is HMRKRCSITQGSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-13-19(24(26)27)14(2)23(22-13)11-10-21-20(25)18-9-8-17(30-18)12-29-16-6-4-15(28-3)5-7-16/h4-9H,10-12H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19282065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).