2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine

C14H25N5O2 — CID 66029689

IUPAC2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
SMILESCc1nn(C(C)C)c(N2CCC(CCN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-10(2)18-14(13(19(20)21)11(3)16-18)17-8-5-12(4-7-15)6-9-17/h10,12H,4-9,15H2,1-3H3
InChIKeyIMFRAWVOWZWGJG-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.25
Rot. Bonds5

About 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine

2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine (PubChem CID 66029689) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
PubChem CID66029689
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
SMILESCc1nn(C(C)C)c(N2CCC(CCN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-10(2)18-14(13(19(20)21)11(3)16-18)17-8-5-12(4-7-15)6-9-17/h10,12H,4-9,15H2,1-3H3
InChIKeyIMFRAWVOWZWGJG-UHFFFAOYSA-N
XLogP2.25
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.25
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

[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66029118
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
CID 66029443
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine (CID 66029689) is 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine is Cc1nn(C(C)C)c(N2CCC(CCN)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine?
The InChIKey is IMFRAWVOWZWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-10(2)18-14(13(19(20)21)11(3)16-18)17-8-5-12(4-7-15)6-9-17/h10,12H,4-9,15H2,1-3H3.
What are the key properties of 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine?
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine has a molecular weight of 295.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 66029689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).