N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide

C16H22N4O3 — CID 4769351

IUPACN-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(1-2-19-10-14(9-17-19)20(22)23)18-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,18,21)
InChIKeyLROMIYDMLNMBPV-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.27
Rot. Bonds5

About N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide

N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4769351) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID4769351
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(1-2-19-10-14(9-17-19)20(22)23)18-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,18,21)
InChIKeyLROMIYDMLNMBPV-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide (CID 4769351) is N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is LROMIYDMLNMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-15(1-2-19-10-14(9-17-19)20(22)23)18-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,18,21).
What are the key properties of N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide?
N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 318.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4769351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).