2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine

C13H25N5O2 — CID 80704442

IUPAC2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C13H25N5O2/c1-4-6-7-11(9-14)15-13-12(18(19)20)10(3)16-17(13)8-5-2/h11,15H,4-9,14H2,1-3H3
InChIKeyGNCNJJAALXBLTC-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.44
Rot. Bonds9

About 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine

2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine (PubChem CID 80704442) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
PubChem CID80704442
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Name2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C13H25N5O2/c1-4-6-7-11(9-14)15-13-12(18(19)20)10(3)16-17(13)8-5-2/h11,15H,4-9,14H2,1-3H3
InChIKeyGNCNJJAALXBLTC-UHFFFAOYSA-N
XLogP2.44
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.44
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-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
CID 80704894
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107816609
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
3-methyl-5-N-octan-4-yl-1-propylpyrazole-4,5-diamine
CID 106022611

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine?
The IUPAC name of 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine (CID 80704442) is 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine is CCCCC(CN)Nc1c([N+](=O)[O-])c(C)nn1CCC.
What is the InChIKey of 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine?
The InChIKey is GNCNJJAALXBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-4-6-7-11(9-14)15-13-12(18(19)20)10(3)16-17(13)8-5-2/h11,15H,4-9,14H2,1-3H3.
What are the key properties of 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine?
2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine has a molecular weight of 283.38 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine is sourced from PubChem (CID 80704442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).