N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C10H18N4O4 — CID 47983891

IUPACN-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H18N4O4/c1-8-9(14(15)16)10(13(2)12-8)11-4-5-18-7-6-17-3/h11H,4-7H2,1-3H3
InChIKeyTVQSBBUQYREUDO-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.71
Rot. Bonds8

About N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47983891) has the molecular formula C10H18N4O4 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47983891
Molecular FormulaC10H18N4O4
Molecular Weight258.28 g/mol
Exact Mass258.13
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H18N4O4/c1-8-9(14(15)16)10(13(2)12-8)11-4-5-18-7-6-17-3/h11H,4-7H2,1-3H3
InChIKeyTVQSBBUQYREUDO-UHFFFAOYSA-N
XLogP0.71
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
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

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133312126
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47983891) is N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is COCCOCCNc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is TVQSBBUQYREUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4/c1-8-9(14(15)16)10(13(2)12-8)11-4-5-18-7-6-17-3/h11H,4-7H2,1-3H3.
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 258.28 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47983891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).