N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C18H26N4O3 — CID 4775195

IUPACN-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26N4O3/c1-10(9-21-11(2)3-16(20-21)22(24)25)18(23)19-17-14-5-12-4-13(7-14)8-15(17)6-12/h3,10,12-15,17H,4-9H2,1-2H3,(H,19,23)
InChIKeyTWJUUFFJHWXYRP-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.68
Rot. Bonds5

About N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 4775195) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID4775195
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26N4O3/c1-10(9-21-11(2)3-16(20-21)22(24)25)18(23)19-17-14-5-12-4-13(7-14)8-15(17)6-12/h3,10,12-15,17H,4-9H2,1-2H3,(H,19,23)
InChIKeyTWJUUFFJHWXYRP-UHFFFAOYSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
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-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 4775195) is N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is TWJUUFFJHWXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-10(9-21-11(2)3-16(20-21)22(24)25)18(23)19-17-14-5-12-4-13(7-14)8-15(17)6-12/h3,10,12-15,17H,4-9H2,1-2H3,(H,19,23).
What are the key properties of N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 346.43 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-(2-adamantyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4775195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).