N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide

C20H30N4O3 — CID 19533100

IUPACN-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4O3/c1-4-18(20-8-14-5-15(9-20)7-16(6-14)10-20)21-19(25)13(3)23-11-17(24(26)27)12(2)22-23/h11,13-16,18H,4-10H2,1-3H3,(H,21,25)
InChIKeyKAJLOMOJUHKPTE-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.77
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19533100) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19533100
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4O3/c1-4-18(20-8-14-5-15(9-20)7-16(6-14)10-20)21-19(25)13(3)23-11-17(24(26)27)12(2)22-23/h11,13-16,18H,4-10H2,1-3H3,(H,21,25)
InChIKeyKAJLOMOJUHKPTE-UHFFFAOYSA-N
XLogP3.77
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.77
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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Related Compounds

N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562491
1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504980
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 98331541
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479577
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 40726749
2-(3-methyl-4-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533089
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19469043
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 4771380
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 19533179

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19533100) is N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is CCC(NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is KAJLOMOJUHKPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-18(20-8-14-5-15(9-20)7-16(6-14)10-20)21-19(25)13(3)23-11-17(24(26)27)12(2)22-23/h11,13-16,18H,4-10H2,1-3H3,(H,21,25).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 374.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).