1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine

C12H21N5O3 — CID 63870679

IUPAC1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCOC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-9-11(17(18)19)12(16(2)15-9)14-7-8-20-10-3-5-13-6-4-10/h10,13-14H,3-8H2,1-2H3
InChIKeyXWRYKRAPNLLMDX-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.82
Rot. Bonds6

About 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine

1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine (PubChem CID 63870679) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
PubChem CID63870679
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCOC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-9-11(17(18)19)12(16(2)15-9)14-7-8-20-10-3-5-13-6-4-10/h10,13-14H,3-8H2,1-2H3
InChIKeyXWRYKRAPNLLMDX-UHFFFAOYSA-N
XLogP0.82
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.82
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-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile
CID 63870517
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
CID 107489215
N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-ethyl-1-methyl-4-nitro-N-(piperidin-4-ylmethyl)pyrazol-5-amine
CID 66016615
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine (CID 63870679) is 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine is Cc1nn(C)c(NCCOC2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine?
The InChIKey is XWRYKRAPNLLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-9-11(17(18)19)12(16(2)15-9)14-7-8-20-10-3-5-13-6-4-10/h10,13-14H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine has a molecular weight of 283.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine is sourced from PubChem (CID 63870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).