N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

C21H24N4O6 — CID 93129280

IUPACN-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
SMILESCCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1
InChIInChI=1S/C21H24N4O6/c1-3-20(26)23(10-12-30-2)14-21(27)24-18(19-5-4-11-31-19)13-17(22-24)15-6-8-16(9-7-15)25(28)29/h4-9,11,18H,3,10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyVTLNOBJOJLPUFS-SFHVURJKSA-N
MW428.45 g/mol
LogP2.75
Rot. Bonds9

About N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (PubChem CID 93129280) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
PubChem CID93129280
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC NameN-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
SMILESCCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1
InChIInChI=1S/C21H24N4O6/c1-3-20(26)23(10-12-30-2)14-21(27)24-18(19-5-4-11-31-19)13-17(22-24)15-6-8-16(9-7-15)25(28)29/h4-9,11,18H,3,10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyVTLNOBJOJLPUFS-SFHVURJKSA-N
XLogP2.75
TPSA118.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.75
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

N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129651
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide
CID 93132182
N-[2-[(3R)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93129838
N-[2-[3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 42817536
3-fluoro-N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129853
1-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 83272850
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93132185
2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93129302
2-fluoro-N-[2-[(3R)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93129303
N-[2-[5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 83273958
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93129653

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (CID 93129280) is N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1.
What is the InChIKey of N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is VTLNOBJOJLPUFS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-3-20(26)23(10-12-30-2)14-21(27)24-18(19-5-4-11-31-19)13-17(22-24)15-6-8-16(9-7-15)25(28)29/h4-9,11,18H,3,10,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?
N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 428.45 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 93129280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).