N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride

C14H22ClN5O3 — CID 119459576

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride
SMILESCC(C)(C(=O)NC1CC2CCC(C1)N2)n1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C14H21N5O3.ClH/c1-14(2,18-8-12(7-15-18)19(21)22)13(20)17-11-5-9-3-4-10(6-11)16-9;/h7-11,16H,3-6H2,1-2H3,(H,17,20);1H
InChIKeyHWVPLQSPZKCQQX-UHFFFAOYSA-N
MW343.82 g/mol
LogP1.35
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride (PubChem CID 119459576) has the molecular formula C14H22ClN5O3 and a molecular weight of 343.82 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride
PubChem CID119459576
Molecular FormulaC14H22ClN5O3
Molecular Weight343.82 g/mol
Exact Mass343.14
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride
SMILESCC(C)(C(=O)NC1CC2CCC(C1)N2)n1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C14H21N5O3.ClH/c1-14(2,18-8-12(7-15-18)19(21)22)13(20)17-11-5-9-3-4-10(6-11)16-9;/h7-11,16H,3-6H2,1-2H3,(H,17,20);1H
InChIKeyHWVPLQSPZKCQQX-UHFFFAOYSA-N
XLogP1.35
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61237906
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813654
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-dimethylpropanamide
CID 61237375
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
CID 119455692
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride (CID 119459576) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride is CC(C)(C(=O)NC1CC2CCC(C1)N2)n1cc([N+](=O)[O-])cn1.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
The InChIKey is HWVPLQSPZKCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3.ClH/c1-14(2,18-8-12(7-15-18)19(21)22)13(20)17-11-5-9-3-4-10(6-11)16-9;/h7-11,16H,3-6H2,1-2H3,(H,17,20);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride has a molecular weight of 343.82 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 119459576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).