N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C21H24N4O5 — CID 19453921

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c1C
InChIInChI=1S/C21H24N4O5/c1-5-24-15(3)17(14(2)22-24)12-23(4)21(26)20-11-10-16(30-20)13-29-19-9-7-6-8-18(19)25(27)28/h6-11H,5,12-13H2,1-4H3
InChIKeyAWCKYMDOPHRPQS-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.87
Rot. Bonds8

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19453921) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19453921
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c1C
InChIInChI=1S/C21H24N4O5/c1-5-24-15(3)17(14(2)22-24)12-23(4)21(26)20-11-10-16(30-20)13-29-19-9-7-6-8-18(19)25(27)28/h6-11H,5,12-13H2,1-4H3
InChIKeyAWCKYMDOPHRPQS-UHFFFAOYSA-N
XLogP3.87
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

5-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 19453926
5-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 19453938
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 19453940
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19452093
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295432
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 4865546
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19464611
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19460542
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19460794
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19453921) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is CCn1nc(C)c(CN(C)C(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is AWCKYMDOPHRPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-24-15(3)17(14(2)22-24)12-23(4)21(26)20-11-10-16(30-20)13-29-19-9-7-6-8-18(19)25(27)28/h6-11H,5,12-13H2,1-4H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).