3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine

C13H24N4O2 — CID 66010785

IUPAC3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCC(C)c1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-8(2)11-12(17(18)19)9(16(6)15-11)7-10(14)13(3,4)5/h8,10H,7,14H2,1-6H3
InChIKeyXKPUXDXFHKHOMQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.37
Rot. Bonds4

About 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine

3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine (PubChem CID 66010785) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
PubChem CID66010785
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCC(C)c1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-8(2)11-12(17(18)19)9(16(6)15-11)7-10(14)13(3,4)5/h8,10H,7,14H2,1-6H3
InChIKeyXKPUXDXFHKHOMQ-UHFFFAOYSA-N
XLogP2.37
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine
CID 66016266
5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66013331
N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66013325
5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66012350
N-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)pentan-2-amine
CID 66013524
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine
CID 115318267
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine (CID 66010785) is 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine is CC(C)c1nn(C)c(CC(N)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The InChIKey is XKPUXDXFHKHOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-8(2)11-12(17(18)19)9(16(6)15-11)7-10(14)13(3,4)5/h8,10H,7,14H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine has a molecular weight of 268.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine is sourced from PubChem (CID 66010785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).