3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

C15H24ClN3O3 — CID 97147113

IUPAC3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1
InChIKeyNXQHEUVCCDQKOX-HNNXBMFYSA-N
MW329.83 g/mol
LogP1.56
Rot. Bonds7

About 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 97147113) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
PubChem CID97147113
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1
InChIKeyNXQHEUVCCDQKOX-HNNXBMFYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (CID 97147113) is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is COCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is NXQHEUVCCDQKOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 329.83 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).