N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide

C21H21FN4O5 — CID 93129678

IUPACN-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN4O5/c1-24(21(28)13-31-2)12-20(27)25-19(15-4-3-5-17(10-15)26(29)30)11-18(23-25)14-6-8-16(22)9-7-14/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyFHEDTTVZKDDISN-IBGZPJMESA-N
MW428.42 g/mol
LogP2.52
Rot. Bonds7

About N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide

N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide (PubChem CID 93129678) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
PubChem CID93129678
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN4O5/c1-24(21(28)13-31-2)12-20(27)25-19(15-4-3-5-17(10-15)26(29)30)11-18(23-25)14-6-8-16(22)9-7-14/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyFHEDTTVZKDDISN-IBGZPJMESA-N
XLogP2.52
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
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

1-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93130168
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129651
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93129653
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93133598
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 51067545
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93133589
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide (CID 93129678) is N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide?
The InChIKey is FHEDTTVZKDDISN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-24(21(28)13-31-2)12-20(27)25-19(15-4-3-5-17(10-15)26(29)30)11-18(23-25)14-6-8-16(22)9-7-14/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide?
N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide has a molecular weight of 428.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 93129678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).