2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid

C18H23N3O3 — CID 125017599

IUPAC2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C18H23N3O3/c22-18(23)13-24-17-6-2-1-5-15(17)12-21-9-3-4-14(11-21)10-16-7-8-19-20-16/h1-2,5-8,14H,3-4,9-13H2,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyXIONRFUNWMRTAU-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.33
Rot. Bonds7

About 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 125017599) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID125017599
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1CCC[C@@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C18H23N3O3/c22-18(23)13-24-17-6-2-1-5-15(17)12-21-9-3-4-14(11-21)10-16-7-8-19-20-16/h1-2,5-8,14H,3-4,9-13H2,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyXIONRFUNWMRTAU-AWEZNQCLSA-N
XLogP2.33
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124991035
2-methyl-6-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 110106337
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
(3R)-1-[(1-propylimidazol-2-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 124997611
2-cyclopropyl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 125024753

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid (CID 125017599) is 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1CCC[C@@H](Cc2ccn[nH]2)C1.
What is the InChIKey of 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is XIONRFUNWMRTAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-18(23)13-24-17-6-2-1-5-15(17)12-21-9-3-4-14(11-21)10-16-7-8-19-20-16/h1-2,5-8,14H,3-4,9-13H2,(H,19,20)(H,22,23)/t14-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125017599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).