N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

C11H20N4O3 — CID 65047948

IUPACN-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(C)C
InChIInChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)12-11-10(15(16)17)8(3)13-14(11)4/h7,9,12H,6H2,1-5H3
InChIKeyTVXRGGOKYJQWOL-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.72
Rot. Bonds6

About N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 65047948) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID65047948
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(C)C
InChIInChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)12-11-10(15(16)17)8(3)13-14(11)4/h7,9,12H,6H2,1-5H3
InChIKeyTVXRGGOKYJQWOL-UHFFFAOYSA-N
XLogP1.72
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
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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Related Compounds

N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 65047948) is N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is COCC(Nc1c([N+](=O)[O-])c(C)nn1C)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is TVXRGGOKYJQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)12-11-10(15(16)17)8(3)13-14(11)4/h7,9,12H,6H2,1-5H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 256.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 65047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).