N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

C13H24ClN5O3 — CID 119598125

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)NC(C)(CN)CC(C)C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-8(2)6-13(4,7-14)15-12(19)11-10(18(20)21)9(3)16-17(11)5;/h8H,6-7,14H2,1-5H3,(H,15,19);1H
InChIKeyWRWJTOSZDZPNJS-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.55
Rot. Bonds6

About N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (PubChem CID 119598125) has the molecular formula C13H24ClN5O3 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
PubChem CID119598125
Molecular FormulaC13H24ClN5O3
Molecular Weight333.82 g/mol
Exact Mass333.16
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)NC(C)(CN)CC(C)C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-8(2)6-13(4,7-14)15-12(19)11-10(18(20)21)9(3)16-17(11)5;/h8H,6-7,14H2,1-5H3,(H,15,19);1H
InChIKeyWRWJTOSZDZPNJS-UHFFFAOYSA-N
XLogP1.55
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.55
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

N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
CID 115310277
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119598676
N-(1-amino-2,4-dimethylpentan-2-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 115309756
N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119640665
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119609982
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
N-(1-amino-2,4-dimethylpentan-2-yl)-3,5-dimethylbenzamide;hydrochloride
CID 119598585
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 120604706

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (CID 119598125) is N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is Cc1nn(C)c(C(=O)NC(C)(CN)CC(C)C)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The InChIKey is WRWJTOSZDZPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3.ClH/c1-8(2)6-13(4,7-14)15-12(19)11-10(18(20)21)9(3)16-17(11)5;/h8H,6-7,14H2,1-5H3,(H,15,19);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119598125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).