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

C12H23N5O3 — CID 83029449

IUPACN-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
SMILESCCCc1nn(C)c(NCCNCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O3/c1-4-5-10-11(17(18)19)12(16(2)15-10)14-7-6-13-8-9-20-3/h13-14H,4-9H2,1-3H3
InChIKeyKTQBCWQDVLMXAD-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.93
Rot. Bonds10

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

N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine (PubChem CID 83029449) has the molecular formula C12H23N5O3 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
PubChem CID83029449
Molecular FormulaC12H23N5O3
Molecular Weight285.35 g/mol
Exact Mass285.18
IUPAC NameN-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
SMILESCCCc1nn(C)c(NCCNCCOC)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O3/c1-4-5-10-11(17(18)19)12(16(2)15-10)14-7-6-13-8-9-20-3/h13-14H,4-9H2,1-3H3
InChIKeyKTQBCWQDVLMXAD-UHFFFAOYSA-N
XLogP0.93
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.93
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'-(2-methoxyethyl)-N'-methyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66019622
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine (CID 83029449) is N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine is CCCc1nn(C)c(NCCNCCOC)c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
The InChIKey is KTQBCWQDVLMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3/c1-4-5-10-11(17(18)19)12(16(2)15-10)14-7-6-13-8-9-20-3/h13-14H,4-9H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine?
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine has a molecular weight of 285.35 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 83029449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).