[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone

C17H27N3O3 — CID 154793910

IUPAC[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone
SMILESC[C@@H]1OCCC[C@@H]1C(=O)N1CCC(c2ccnn2CCO)CC1
InChIInChI=1S/C17H27N3O3/c1-13-15(3-2-12-23-13)17(22)19-8-5-14(6-9-19)16-4-7-18-20(16)10-11-21/h4,7,13-15,21H,2-3,5-6,8-12H2,1H3/t13-,15-/m0/s1
InChIKeyBHRWTSSCCBPHQG-ZFWWWQNUSA-N
MW321.42 g/mol
LogP1.40
Rot. Bonds4

About [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone

[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone (PubChem CID 154793910) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone
PubChem CID154793910
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone
SMILESC[C@@H]1OCCC[C@@H]1C(=O)N1CCC(c2ccnn2CCO)CC1
InChIInChI=1S/C17H27N3O3/c1-13-15(3-2-12-23-13)17(22)19-8-5-14(6-9-19)16-4-7-18-20(16)10-11-21/h4,7,13-15,21H,2-3,5-6,8-12H2,1H3/t13-,15-/m0/s1
InChIKeyBHRWTSSCCBPHQG-ZFWWWQNUSA-N
XLogP1.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone?
The IUPAC name of [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone (CID 154793910) is [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone.
What is the SMILES notation for [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone?
The canonical SMILES for [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone is C[C@@H]1OCCC[C@@H]1C(=O)N1CCC(c2ccnn2CCO)CC1.
What is the InChIKey of [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone?
The InChIKey is BHRWTSSCCBPHQG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-15(3-2-12-23-13)17(22)19-8-5-14(6-9-19)16-4-7-18-20(16)10-11-21/h4,7,13-15,21H,2-3,5-6,8-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone?
[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone has a molecular weight of 321.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone is sourced from PubChem (CID 154793910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).