[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C19H24N4O5 — CID 9063897

IUPAC[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C19H24N4O5/c1-5-21(6-2)17(24)12-28-19(25)16-9-7-15(8-10-16)11-22-14(4)18(23(26)27)13(3)20-22/h7-10H,5-6,11-12H2,1-4H3
InChIKeyVVCLJBDLXDAPPO-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.48
Rot. Bonds8

About [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063897) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063897
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C19H24N4O5/c1-5-21(6-2)17(24)12-28-19(25)16-9-7-15(8-10-16)11-22-14(4)18(23(26)27)13(3)20-22/h7-10H,5-6,11-12H2,1-4H3
InChIKeyVVCLJBDLXDAPPO-UHFFFAOYSA-N
XLogP2.48
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.48
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

(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
[(1R)-1-cyanoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063956
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063897) is [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is CCN(CC)C(=O)COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is VVCLJBDLXDAPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-5-21(6-2)17(24)12-28-19(25)16-9-7-15(8-10-16)11-22-14(4)18(23(26)27)13(3)20-22/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).