2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine

C13H25N5O2 — CID 115310277

IUPAC2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C)(CN)CC(C)C
InChIInChI=1S/C13H25N5O2/c1-6-17-12(11(18(19)20)10(4)16-17)15-13(5,8-14)7-9(2)3/h9,15H,6-8,14H2,1-5H3
InChIKeyVOUMZJOBDIYPEG-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.30
Rot. Bonds7

About 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine

2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine (PubChem CID 115310277) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
PubChem CID115310277
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Name2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C)(CN)CC(C)C
InChIInChI=1S/C13H25N5O2/c1-6-17-12(11(18(19)20)10(4)16-17)15-13(5,8-14)7-9(2)3/h9,15H,6-8,14H2,1-5H3
InChIKeyVOUMZJOBDIYPEG-UHFFFAOYSA-N
XLogP2.30
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.30
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-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine
CID 66013007
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
CID 80704894
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66012600
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine (CID 115310277) is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine is CCn1nc(C)c([N+](=O)[O-])c1NC(C)(CN)CC(C)C.
What is the InChIKey of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?
The InChIKey is VOUMZJOBDIYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-6-17-12(11(18(19)20)10(4)16-17)15-13(5,8-14)7-9(2)3/h9,15H,6-8,14H2,1-5H3.
What are the key properties of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine has a molecular weight of 283.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 115310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).