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

C14H25N5O2 — CID 114961739

IUPAC[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
SMILESCc1nn(C(C)C)c(N2CCC(C)C(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-9(2)18-14(13(19(20)21)11(4)16-18)17-6-5-10(3)12(7-15)8-17/h9-10,12H,5-8,15H2,1-4H3
InChIKeyDYRKLQUQIRENEG-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.10
Rot. Bonds4

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

[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine (PubChem CID 114961739) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
PubChem CID114961739
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
SMILESCc1nn(C(C)C)c(N2CCC(C)C(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-9(2)18-14(13(19(20)21)11(4)16-18)17-6-5-10(3)12(7-15)8-17/h9-10,12H,5-8,15H2,1-4H3
InChIKeyDYRKLQUQIRENEG-UHFFFAOYSA-N
XLogP2.10
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine?
The IUPAC name of [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine (CID 114961739) is [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine.
What is the SMILES notation for [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine?
The canonical SMILES for [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine is Cc1nn(C(C)C)c(N2CCC(C)C(CN)C2)c1[N+](=O)[O-].
What is the InChIKey of [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine?
The InChIKey is DYRKLQUQIRENEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-9(2)18-14(13(19(20)21)11(4)16-18)17-6-5-10(3)12(7-15)8-17/h9-10,12H,5-8,15H2,1-4H3.
What are the key properties of [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine?
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine has a molecular weight of 295.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine is sourced from PubChem (CID 114961739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).