N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide

C13H22N4O5 — CID 126824065

IUPACN-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOC(CN(CC)C(=O)Cn1cc([N+](=O)[O-])cn1)OCC
InChIInChI=1S/C13H22N4O5/c1-4-15(10-13(21-5-2)22-6-3)12(18)9-16-8-11(7-14-16)17(19)20/h7-8,13H,4-6,9-10H2,1-3H3
InChIKeyFNFAVELZJJDANY-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.04
Rot. Bonds10

About N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide

N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 126824065) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID126824065
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC NameN-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOC(CN(CC)C(=O)Cn1cc([N+](=O)[O-])cn1)OCC
InChIInChI=1S/C13H22N4O5/c1-4-15(10-13(21-5-2)22-6-3)12(18)9-16-8-11(7-14-16)17(19)20/h7-8,13H,4-6,9-10H2,1-3H3
InChIKeyFNFAVELZJJDANY-UHFFFAOYSA-N
XLogP1.04
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 122132337
2-[[2-(4-nitropyrazol-1-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264763
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119658585
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide (CID 126824065) is N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide is CCOC(CN(CC)C(=O)Cn1cc([N+](=O)[O-])cn1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is FNFAVELZJJDANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-4-15(10-13(21-5-2)22-6-3)12(18)9-16-8-11(7-14-16)17(19)20/h7-8,13H,4-6,9-10H2,1-3H3.
What are the key properties of N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide?
N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 314.34 g/mol, XLogP of 1.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 126824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).