3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine

C11H16N6O2 — CID 66027914

IUPAC3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCc2ccn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c1-7(2)16-11(10(17(18)19)8(3)15-16)12-6-9-4-5-13-14-9/h4-5,7,12H,6H2,1-3H3,(H,13,14)
InChIKeyTWHSTKLXHXJQJR-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.02
Rot. Bonds5

About 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine (PubChem CID 66027914) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
PubChem CID66027914
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCc2ccn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c1-7(2)16-11(10(17(18)19)8(3)15-16)12-6-9-4-5-13-14-9/h4-5,7,12H,6H2,1-3H3,(H,13,14)
InChIKeyTWHSTKLXHXJQJR-UHFFFAOYSA-N
XLogP2.02
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

3,5'-dimethyl-4'-nitro-2'H-1,3'-bipyrazole
CID 762763
5'-Methyl-4'-nitro-2'H-[1,3']bipyrazolyl
CID 534071
3-(3,5-Dimethylpyrazol-1-yl)-4-nitro-pyrazole
CID 12560578
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 71978653
[(1,5-Dimethylpyrazol-4-yl)methyl](4-nitropyrazol-5-yl)amine
CID 4767572
[3-(5-Methylpyrazolyl)propyl](4-nitropyrazol-5-yl)amine
CID 4767668
2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163735878
2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163760183
methane;2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163863592
[(1-Methylpyrazol-5-yl)methyl](4-nitropyrazol-5-yl)amine
CID 4767378
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-nitro-1H-pyrazol-5-amine
CID 4767618
2-methyl-N-[(2-propylpyrazol-3-yl)methyl]pyrazol-3-amine
CID 19626412

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine (CID 66027914) is 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine is Cc1nn(C(C)C)c(NCc2ccn[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine?
The InChIKey is TWHSTKLXHXJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-7(2)16-11(10(17(18)19)8(3)15-16)12-6-9-4-5-13-14-9/h4-5,7,12H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine has a molecular weight of 264.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 66027914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).