[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone

C17H23N3O2 — CID 167877574

IUPAC[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone
SMILESC=C1CC2(C1)CC(C(=O)N1CCC(O)(c3ccn[nH]3)CC1)C2
InChIInChI=1S/C17H23N3O2/c1-12-8-16(9-12)10-13(11-16)15(21)20-6-3-17(22,4-7-20)14-2-5-18-19-14/h2,5,13,22H,1,3-4,6-11H2,(H,18,19)
InChIKeyBXWQDHTYQMYHLU-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.97
Rot. Bonds2

About [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone

[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone (PubChem CID 167877574) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone
PubChem CID167877574
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone
SMILESC=C1CC2(C1)CC(C(=O)N1CCC(O)(c3ccn[nH]3)CC1)C2
InChIInChI=1S/C17H23N3O2/c1-12-8-16(9-12)10-13(11-16)15(21)20-6-3-17(22,4-7-20)14-2-5-18-19-14/h2,5,13,22H,1,3-4,6-11H2,(H,18,19)
InChIKeyBXWQDHTYQMYHLU-UHFFFAOYSA-N
XLogP1.97
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone (CID 167877574) is [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone is C=C1CC2(C1)CC(C(=O)N1CCC(O)(c3ccn[nH]3)CC1)C2.
What is the InChIKey of [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone?
The InChIKey is BXWQDHTYQMYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-8-16(9-12)10-13(11-16)15(21)20-6-3-17(22,4-7-20)14-2-5-18-19-14/h2,5,13,22H,1,3-4,6-11H2,(H,18,19).
What are the key properties of [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone?
[4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2-methylidenespiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 167877574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).