N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide

C16H18N4O4 — CID 111110636

IUPACN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC1(O)CCCc2ccccc21
InChIInChI=1S/C16H18N4O4/c21-15(10-19-9-7-14(18-19)20(23)24)17-11-16(22)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9,22H,3,5,8,10-11H2,(H,17,21)
InChIKeyOQLMXPYDQCFFFX-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.13
Rot. Bonds5

About N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 111110636) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID111110636
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC1(O)CCCc2ccccc21
InChIInChI=1S/C16H18N4O4/c21-15(10-19-9-7-14(18-19)20(23)24)17-11-16(22)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9,22H,3,5,8,10-11H2,(H,17,21)
InChIKeyOQLMXPYDQCFFFX-UHFFFAOYSA-N
XLogP1.13
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 111110636) is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)NCC1(O)CCCc2ccccc21.
What is the InChIKey of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is OQLMXPYDQCFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-15(10-19-9-7-14(18-19)20(23)24)17-11-16(22)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9,22H,3,5,8,10-11H2,(H,17,21).
What are the key properties of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 330.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 111110636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).