N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C21H29N5O6 — CID 24687034

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H29N5O6/c1-5-31-18-12-17(24-7-9-30-10-8-24)19(32-6-2)11-16(18)22-20(27)13-25-15(4)21(26(28)29)14(3)23-25/h11-12H,5-10,13H2,1-4H3,(H,22,27)
InChIKeyJGCHAOURRPMAQV-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.68
Rot. Bonds9

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 24687034) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID24687034
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H29N5O6/c1-5-31-18-12-17(24-7-9-30-10-8-24)19(32-6-2)11-16(18)22-20(27)13-25-15(4)21(26(28)29)14(3)23-25/h11-12H,5-10,13H2,1-4H3,(H,22,27)
InChIKeyJGCHAOURRPMAQV-UHFFFAOYSA-N
XLogP2.68
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
[2-(3,4-Diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4788323
ethyl (3,5-dimethyl-4-{[(2-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507427
1-[4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoyl]-4-(2-methoxyphenyl)piperazine
CID 2242318
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816
N-(2,5-diethoxyphenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide
CID 16026627
Cambridge id 5678727
CID 1101558
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 16391697
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 1767994
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869249

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 24687034) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is JGCHAOURRPMAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-5-31-18-12-17(24-7-9-30-10-8-24)19(32-6-2)11-16(18)22-20(27)13-25-15(4)21(26(28)29)14(3)23-25/h11-12H,5-10,13H2,1-4H3,(H,22,27).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 447.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 24687034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).