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

C9H17N5O2 — CID 66016680

IUPACN'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
SMILESCCCc1nn(C)c(NCCN)c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-3-4-7-8(14(15)16)9(11-6-5-10)13(2)12-7/h11H,3-6,10H2,1-2H3
InChIKeyNJNPQGGJVUJIEJ-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.65
Rot. Bonds6

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

N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine (PubChem CID 66016680) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
PubChem CID66016680
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC NameN'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
SMILESCCCc1nn(C)c(NCCN)c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-3-4-7-8(14(15)16)9(11-6-5-10)13(2)12-7/h11H,3-6,10H2,1-2H3
InChIKeyNJNPQGGJVUJIEJ-UHFFFAOYSA-N
XLogP0.65
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The IUPAC name of N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine (CID 66016680) is N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine is CCCc1nn(C)c(NCCN)c1[N+](=O)[O-].
What is the InChIKey of N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The InChIKey is NJNPQGGJVUJIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-3-4-7-8(14(15)16)9(11-6-5-10)13(2)12-7/h11H,3-6,10H2,1-2H3.
What are the key properties of N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine has a molecular weight of 227.27 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 66016680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).