N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide

C16H22N4O3 — CID 19521621

IUPACN-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(9-19-2-1-14(18-19)20(22)23)17-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,17,21)
InChIKeySMERVRVWROCDSH-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.12
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521621) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521621
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(9-19-2-1-14(18-19)20(22)23)17-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,17,21)
InChIKeySMERVRVWROCDSH-UHFFFAOYSA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 19521621) is N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is SMERVRVWROCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-15(9-19-2-1-14(18-19)20(22)23)17-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,17,21).
What are the key properties of N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 318.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).