2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C17H21N5O3 — CID 119036072

IUPAC2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1ncc([N+](=O)[O-])c1N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H21N5O3/c1-11(13-7-6-12-4-2-3-5-14(12)8-13)20-16(23)10-21-17(18)15(9-19-21)22(24)25/h6-9,11H,2-5,10,18H2,1H3,(H,20,23)
InChIKeyJNIDBHLSJJSLQK-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.13
Rot. Bonds5

About 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 119036072) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID119036072
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1ncc([N+](=O)[O-])c1N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H21N5O3/c1-11(13-7-6-12-4-2-3-5-14(12)8-13)20-16(23)10-21-17(18)15(9-19-21)22(24)25/h6-9,11H,2-5,10,18H2,1H3,(H,20,23)
InChIKeyJNIDBHLSJJSLQK-UHFFFAOYSA-N
XLogP2.13
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-nitrophenyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 26419609
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8938508
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8953126
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 8859886
2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8951264
2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
3-(ethylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 62832355
(2S)-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]pyrrolidine-2-carboxylic acid
CID 124693969
ethyl 4-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazine-1-carboxylate
CID 26553594
3-(2-aminophenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 120608273

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 119036072) is 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CC(NC(=O)Cn1ncc([N+](=O)[O-])c1N)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is JNIDBHLSJJSLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(13-7-6-12-4-2-3-5-14(12)8-13)20-16(23)10-21-17(18)15(9-19-21)22(24)25/h6-9,11H,2-5,10,18H2,1H3,(H,20,23).
What are the key properties of 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 343.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 119036072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).