3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol

C13H22N4O3 — CID 114680906

IUPAC3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCC(O)C(C)C1
InChIInChI=1S/C13H22N4O3/c1-4-6-16-13(12(17(19)20)10(3)14-16)15-7-5-11(18)9(2)8-15/h9,11,18H,4-8H2,1-3H3
InChIKeyQSYHXAKNGOMTOB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.72
Rot. Bonds4

About 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol

3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol (PubChem CID 114680906) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
PubChem CID114680906
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCC(O)C(C)C1
InChIInChI=1S/C13H22N4O3/c1-4-6-16-13(12(17(19)20)10(3)14-16)15-7-5-11(18)9(2)8-15/h9,11,18H,4-8H2,1-3H3
InChIKeyQSYHXAKNGOMTOB-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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

(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
CID 66012514
[5-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholin-2-yl]methanol
CID 81209310
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66029582
1-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]-3-methylpiperidin-4-ol
CID 114679409
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol?
The IUPAC name of 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol (CID 114680906) is 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol.
What is the SMILES notation for 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol?
The canonical SMILES for 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol is CCCn1nc(C)c([N+](=O)[O-])c1N1CCC(O)C(C)C1.
What is the InChIKey of 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol?
The InChIKey is QSYHXAKNGOMTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-6-16-13(12(17(19)20)10(3)14-16)15-7-5-11(18)9(2)8-15/h9,11,18H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol?
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol has a molecular weight of 282.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol is sourced from PubChem (CID 114680906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).