4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol

C13H22N4O3 — CID 81115410

IUPAC4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
SMILESCc1nn(C(C)C)c(N2CCC(C)(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-9(2)16-12(11(17(19)20)10(3)14-16)15-7-5-13(4,18)6-8-15/h9,18H,5-8H2,1-4H3
InChIKeyKSVALFGWXBRFGS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.03
Rot. Bonds3

About 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol

4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol (PubChem CID 81115410) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
PubChem CID81115410
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
SMILESCc1nn(C(C)C)c(N2CCC(C)(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-9(2)16-12(11(17(19)20)10(3)14-16)15-7-5-13(4,18)6-8-15/h9,18H,5-8H2,1-4H3
InChIKeyKSVALFGWXBRFGS-UHFFFAOYSA-N
XLogP2.03
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.03
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-4-ol?
The IUPAC name of 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol (CID 81115410) is 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol?
The canonical SMILES for 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol is Cc1nn(C(C)C)c(N2CCC(C)(O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol?
The InChIKey is KSVALFGWXBRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)16-12(11(17(19)20)10(3)14-16)15-7-5-13(4,18)6-8-15/h9,18H,5-8H2,1-4H3.
What are the key properties of 4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol?
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol has a molecular weight of 282.34 g/mol, XLogP of 2.03, 3 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-4-ol is sourced from PubChem (CID 81115410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).