N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine

C11H17N7O2 — CID 100710669

IUPACN'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
SMILESCc1nn(C)c(NCCNc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N7O2/c1-8-10(18(19)20)11(17(3)14-8)13-6-5-12-9-4-7-16(2)15-9/h4,7,13H,5-6H2,1-3H3,(H,12,15)
InChIKeyCTGRQPNDWFUEHP-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.89
Rot. Bonds6

About N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine

N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine (PubChem CID 100710669) has the molecular formula C11H17N7O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
PubChem CID100710669
Molecular FormulaC11H17N7O2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC NameN'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
SMILESCc1nn(C)c(NCCNc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N7O2/c1-8-10(18(19)20)11(17(3)14-8)13-6-5-12-9-4-7-16(2)15-9/h4,7,13H,5-6H2,1-3H3,(H,12,15)
InChIKeyCTGRQPNDWFUEHP-UHFFFAOYSA-N
XLogP0.89
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
1,3-dimethyl-4-nitro-N-(3-pyrazol-1-ylpropyl)pyrazol-5-amine
CID 115602277
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 75379724
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine (CID 100710669) is N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine is Cc1nn(C)c(NCCNc2ccn(C)n2)c1[N+](=O)[O-].
What is the InChIKey of N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine?
The InChIKey is CTGRQPNDWFUEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O2/c1-8-10(18(19)20)11(17(3)14-8)13-6-5-12-9-4-7-16(2)15-9/h4,7,13H,5-6H2,1-3H3,(H,12,15).
What are the key properties of N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine?
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine has a molecular weight of 279.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 100710669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).