N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide

C23H26N4O6 — CID 93132185

IUPACN-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H26N4O6/c1-16(28)25(12-13-32-2)15-23(29)26-22(18-6-10-20(33-3)11-7-18)14-21(24-26)17-4-8-19(9-5-17)27(30)31/h4-11,22H,12-15H2,1-3H3/t22-/m1/s1
InChIKeyBBIQLNSFTSXPRV-JOCHJYFZSA-N
MW454.48 g/mol
LogP2.78
Rot. Bonds9

About N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide

N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide (PubChem CID 93132185) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
PubChem CID93132185
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC NameN-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H26N4O6/c1-16(28)25(12-13-32-2)15-23(29)26-22(18-6-10-20(33-3)11-7-18)14-21(24-26)17-4-8-19(9-5-17)27(30)31/h4-11,22H,12-15H2,1-3H3/t22-/m1/s1
InChIKeyBBIQLNSFTSXPRV-JOCHJYFZSA-N
XLogP2.78
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.78
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-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide
CID 93132182
N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93133352
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-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130618
2-methoxy-N-(2-methoxyethyl)-N-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 71958741
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93131500
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131865
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide (CID 93132185) is N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide is COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(C)=O.
What is the InChIKey of N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide?
The InChIKey is BBIQLNSFTSXPRV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-16(28)25(12-13-32-2)15-23(29)26-22(18-6-10-20(33-3)11-7-18)14-21(24-26)17-4-8-19(9-5-17)27(30)31/h4-11,22H,12-15H2,1-3H3/t22-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide?
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 93132185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).