1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol

C20H27ClN4O2 — CID 172626207

IUPAC1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-14(26)15-2-6-24(7-3-15)19-10-20(21)22-12-18(19)16-11-23-25(13-16)17-4-8-27-9-5-17/h10-15,17,26H,2-9H2,1H3
InChIKeyIUAYZVRFXFSXNB-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.55
Rot. Bonds4

About 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol

1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol (PubChem CID 172626207) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol
PubChem CID172626207
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-14(26)15-2-6-24(7-3-15)19-10-20(21)22-12-18(19)16-11-23-25(13-16)17-4-8-27-9-5-17/h10-15,17,26H,2-9H2,1H3
InChIKeyIUAYZVRFXFSXNB-UHFFFAOYSA-N
XLogP3.55
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol (CID 172626207) is 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol is CC(O)C1CCN(c2cc(Cl)ncc2-c2cnn(C3CCOCC3)c2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol?
The InChIKey is IUAYZVRFXFSXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-14(26)15-2-6-24(7-3-15)19-10-20(21)22-12-18(19)16-11-23-25(13-16)17-4-8-27-9-5-17/h10-15,17,26H,2-9H2,1H3.
What are the key properties of 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol?
1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol has a molecular weight of 390.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 172626207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).