N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide

C17H24N4O3 — CID 4766827

IUPACN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)NCC12CC3CC(CC(C3)C1)C2)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H24N4O3/c1-11(20-9-15(8-19-20)21(23)24)16(22)18-10-17-5-12-2-13(6-17)4-14(3-12)7-17/h8-9,11-14H,2-7,10H2,1H3,(H,18,22)
InChIKeyKTJMVBRDZOUBQJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.68
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide

N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4766827) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID4766827
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)NCC12CC3CC(CC(C3)C1)C2)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H24N4O3/c1-11(20-9-15(8-19-20)21(23)24)16(22)18-10-17-5-12-2-13(6-17)4-14(3-12)7-17/h8-9,11-14H,2-7,10H2,1H3,(H,18,22)
InChIKeyKTJMVBRDZOUBQJ-UHFFFAOYSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.68
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-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide (CID 4766827) is N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide is CC(C(=O)NCC12CC3CC(CC(C3)C1)C2)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is KTJMVBRDZOUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11(20-9-15(8-19-20)21(23)24)16(22)18-10-17-5-12-2-13(6-17)4-14(3-12)7-17/h8-9,11-14H,2-7,10H2,1H3,(H,18,22).
What are the key properties of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide?
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 332.40 g/mol, XLogP of 2.68, 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-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4766827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).