N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide

C21H22N4O5 — CID 78839667

IUPACN-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide
SMILESCCOc1cc(NC(=O)Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C21H22N4O5/c1-3-29-19-11-17(18(25(27)28)12-20(19)30-4-2)23-21(26)10-15-13-22-24(14-15)16-8-6-5-7-9-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,26)
InChIKeyQJNLDNLGGZGBPB-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.76
Rot. Bonds9

About N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide

N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide (PubChem CID 78839667) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide
PubChem CID78839667
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide
SMILESCCOc1cc(NC(=O)Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C21H22N4O5/c1-3-29-19-11-17(18(25(27)28)12-20(19)30-4-2)23-21(26)10-15-13-22-24(14-15)16-8-6-5-7-9-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,26)
InChIKeyQJNLDNLGGZGBPB-UHFFFAOYSA-N
XLogP3.76
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.76
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

4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
N-(2-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466144
N-[2,5-dimethoxy-4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]benzamide
CID 16614506
2-(1,2-benzoxazol-3-yl)-N-(4,5-diethoxy-2-nitrophenyl)acetamide
CID 86913005
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 55727529
N-(4-bromo-2-methylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614530
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
N-(4,5-diethoxy-2-nitrophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 86912998
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16621818
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475

Frequently Asked Questions

What is the IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide (CID 78839667) is N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide is CCOc1cc(NC(=O)Cc2cnn(-c3ccccc3)c2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide?
The InChIKey is QJNLDNLGGZGBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-3-29-19-11-17(18(25(27)28)12-20(19)30-4-2)23-21(26)10-15-13-22-24(14-15)16-8-6-5-7-9-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,26).
What are the key properties of N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide?
N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide has a molecular weight of 410.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diethoxy-2-nitrophenyl)-2-(1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 78839667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).