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

C21H24N4O5 — CID 19281979

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)c1
InChIInChI=1S/C21H24N4O5/c1-13-9-14(2)11-18(10-13)29-12-17-5-6-19(30-17)21(26)22-7-8-24-16(4)20(25(27)28)15(3)23-24/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,26)
InChIKeyVJLDTRSFUFAGCL-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.63
Rot. Bonds8

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

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19281979) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
PubChem CID19281979
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)c1
InChIInChI=1S/C21H24N4O5/c1-13-9-14(2)11-18(10-13)29-12-17-5-6-19(30-17)21(26)22-7-8-24-16(4)20(25(27)28)15(3)23-24/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,26)
InChIKeyVJLDTRSFUFAGCL-UHFFFAOYSA-N
XLogP3.63
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.63
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

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282065
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19281973
5-[(4-acetylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19282070
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19295449
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19283093
5-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19463380
5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283169
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 4765802
5-[(3,5-dimethylphenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463410
5-[(3,5-dimethylphenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19463237
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463228
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295432

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19281979) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)o2)c1.
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is VJLDTRSFUFAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-13-9-14(2)11-18(10-13)29-12-17-5-6-19(30-17)21(26)22-7-8-24-16(4)20(25(27)28)15(3)23-24/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19281979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).