N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide

C17H24N4O3 — CID 19479577

IUPACN-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCC(NC(=O)c1[nH]ncc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c1-2-14(19-16(22)15-13(21(23)24)9-18-20-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,14H,2-8H2,1H3,(H,18,20)(H,19,22)
InChIKeySOGHKNLWUAHGEK-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.04
Rot. Bonds5

About N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19479577) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19479577
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCC(NC(=O)c1[nH]ncc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c1-2-14(19-16(22)15-13(21(23)24)9-18-20-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,14H,2-8H2,1H3,(H,18,20)(H,19,22)
InChIKeySOGHKNLWUAHGEK-UHFFFAOYSA-N
XLogP3.04
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533100
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19479562
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562491
N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 40726749
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 19585483
N-[1-(1-adamantyl)propyl]-2-methylpyrazole-3-carboxamide
CID 17168155
N-[1-(2-ethylpyrazol-3-yl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479705
N-[1-(1-adamantyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509714
N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 86783666
N-[1-(1-adamantyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414537

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19479577) is N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide is CCC(NC(=O)c1[nH]ncc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is SOGHKNLWUAHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-2-14(19-16(22)15-13(21(23)24)9-18-20-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,14H,2-8H2,1H3,(H,18,20)(H,19,22).
What are the key properties of N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).