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

C12H23N5O2 — CID 80704894

IUPAC2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C12H23N5O2/c1-4-6-7-10(8-13)14-12-11(17(18)19)9(3)15-16(12)5-2/h10,14H,4-8,13H2,1-3H3
InChIKeyZIHSWGWQUNTVSD-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.05
Rot. Bonds8

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

2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine (PubChem CID 80704894) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
PubChem CID80704894
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C12H23N5O2/c1-4-6-7-10(8-13)14-12-11(17(18)19)9(3)15-16(12)5-2/h10,14H,4-8,13H2,1-3H3
InChIKeyZIHSWGWQUNTVSD-UHFFFAOYSA-N
XLogP2.05
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.05
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-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
CID 80704442
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
CID 115310277
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107816609

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine?
The IUPAC name of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine (CID 80704894) is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine is CCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine?
The InChIKey is ZIHSWGWQUNTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-4-6-7-10(8-13)14-12-11(17(18)19)9(3)15-16(12)5-2/h10,14H,4-8,13H2,1-3H3.
What are the key properties of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine?
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine has a molecular weight of 269.35 g/mol, XLogP of 2.05, 8 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)hexane-1,2-diamine is sourced from PubChem (CID 80704894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).