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

C13H22N4O3 — CID 66029118

IUPAC[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(N2CCCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-9(2)16-13(12(17(19)20)10(3)14-16)15-6-4-5-11(7-15)8-18/h9,11,18H,4-8H2,1-3H3
InChIKeyXUPXDDWAQGJQCP-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds4

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

[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol (PubChem CID 66029118) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
PubChem CID66029118
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(N2CCCC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-9(2)16-13(12(17(19)20)10(3)14-16)15-6-4-5-11(7-15)8-18/h9,11,18H,4-8H2,1-3H3
InChIKeyXUPXDDWAQGJQCP-UHFFFAOYSA-N
XLogP1.89
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
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
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66029689
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol
CID 81209000
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
CID 66029443
[1-[4-(aminomethyl)-1,3-dimethylpyrazol-5-yl]piperidin-3-yl]methanol
CID 43590482
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
CID 102868572
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 81137665

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol?
The IUPAC name of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol (CID 66029118) is [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol?
The canonical SMILES for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol is Cc1nn(C(C)C)c(N2CCCC(CO)C2)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol?
The InChIKey is XUPXDDWAQGJQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)16-13(12(17(19)20)10(3)14-16)15-6-4-5-11(7-15)8-18/h9,11,18H,4-8H2,1-3H3.
What are the key properties of [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol?
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol has a molecular weight of 282.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 66029118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).