N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine

C11H21N5O3 — CID 83030491

IUPACN'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCNCCOC
InChIInChI=1S/C11H21N5O3/c1-4-15-11(10(16(17)18)9(2)14-15)13-6-5-12-7-8-19-3/h12-13H,4-8H2,1-3H3
InChIKeyMBNSTPBVGORCJK-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.77
Rot. Bonds9

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

N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 83030491) has the molecular formula C11H21N5O3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID83030491
Molecular FormulaC11H21N5O3
Molecular Weight271.32 g/mol
Exact Mass271.16
IUPAC NameN'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCNCCOC
InChIInChI=1S/C11H21N5O3/c1-4-15-11(10(16(17)18)9(2)14-15)13-6-5-12-7-8-19-3/h12-13H,4-8H2,1-3H3
InChIKeyMBNSTPBVGORCJK-UHFFFAOYSA-N
XLogP0.77
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
1-ethyl-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyrazol-5-amine
CID 114468858
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658

Frequently Asked Questions

What is the IUPAC name of N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine (CID 83030491) is N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine is CCn1nc(C)c([N+](=O)[O-])c1NCCNCCOC.
What is the InChIKey of N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is MBNSTPBVGORCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O3/c1-4-15-11(10(16(17)18)9(2)14-15)13-6-5-12-7-8-19-3/h12-13H,4-8H2,1-3H3.
What are the key properties of N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 271.32 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 83030491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).