(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C25H32N4O2 — CID 42095554

IUPAC(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1CNCc1cc(-c2ccccc2)n[nH]1)CN1CCCCC1
InChIInChI=1S/C25H32N4O2/c30-23(18-29-13-7-2-8-14-29)19-31-25-12-6-5-11-21(25)16-26-17-22-15-24(28-27-22)20-9-3-1-4-10-20/h1,3-6,9-12,15,23,26,30H,2,7-8,13-14,16-19H2,(H,27,28)/t23-/m0/s1
InChIKeyKWDKYLRHVJNHMX-QHCPKHFHSA-N
MW420.56 g/mol
LogP3.59
Rot. Bonds10

About (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 42095554) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID42095554
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccccc1CNCc1cc(-c2ccccc2)n[nH]1)CN1CCCCC1
InChIInChI=1S/C25H32N4O2/c30-23(18-29-13-7-2-8-14-29)19-31-25-12-6-5-11-21(25)16-26-17-22-15-24(28-27-22)20-9-3-1-4-10-20/h1,3-6,9-12,15,23,26,30H,2,7-8,13-14,16-19H2,(H,27,28)/t23-/m0/s1
InChIKeyKWDKYLRHVJNHMX-QHCPKHFHSA-N
XLogP3.59
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 42095554) is (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is O[C@H](COc1ccccc1CNCc1cc(-c2ccccc2)n[nH]1)CN1CCCCC1.
What is the InChIKey of (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is KWDKYLRHVJNHMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-23(18-29-13-7-2-8-14-29)19-31-25-12-6-5-11-21(25)16-26-17-22-15-24(28-27-22)20-9-3-1-4-10-20/h1,3-6,9-12,15,23,26,30H,2,7-8,13-14,16-19H2,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 420.56 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(3-phenyl-1H-pyrazol-5-yl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 42095554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).