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

C19H20N4O4 — CID 122265561

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccco2)n1
InChIInChI=1S/C19H20N4O4/c1-12-9-15(6-7-16(12)23(25)26)19(24)20-11-17(18-5-4-8-27-18)22-14(3)10-13(2)21-22/h4-10,17H,11H2,1-3H3,(H,20,24)
InChIKeyFWVIBYHHHNLOCL-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.33
Rot. Bonds6

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

N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 122265561) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID122265561
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccco2)n1
InChIInChI=1S/C19H20N4O4/c1-12-9-15(6-7-16(12)23(25)26)19(24)20-11-17(18-5-4-8-27-18)22-14(3)10-13(2)21-22/h4-10,17H,11H2,1-3H3,(H,20,24)
InChIKeyFWVIBYHHHNLOCL-UHFFFAOYSA-N
XLogP3.33
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.33
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'}

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,4-difluorobenzamide
CID 122244397
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]benzamide
CID 122265518
4-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]benzamide
CID 122265502
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 122265860
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 122244387
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 122244411
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 122265553
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122265668
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 122265497
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-methoxyacetamide
CID 122265475
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 122244394
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-ethoxybenzamide
CID 122265531

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide (CID 122265561) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccco2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is FWVIBYHHHNLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12-9-15(6-7-16(12)23(25)26)19(24)20-11-17(18-5-4-8-27-18)22-14(3)10-13(2)21-22/h4-10,17H,11H2,1-3H3,(H,20,24).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 368.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 122265561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).