4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid

C18H23N3O3 — CID 126443440

IUPAC4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H](c3ccn(CCO)n3)C2)cc1
InChIInChI=1S/C18H23N3O3/c22-11-10-21-9-7-17(19-21)16-2-1-8-20(13-16)12-14-3-5-15(6-4-14)18(23)24/h3-7,9,16,22H,1-2,8,10-13H2,(H,23,24)/t16-/m0/s1
InChIKeyOJRUTLOGSSWTAW-INIZCTEOSA-N
MW329.40 g/mol
LogP1.95
Rot. Bonds6

About 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126443440) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126443440
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H](c3ccn(CCO)n3)C2)cc1
InChIInChI=1S/C18H23N3O3/c22-11-10-21-9-7-17(19-21)16-2-1-8-20(13-16)12-14-3-5-15(6-4-14)18(23)24/h3-7,9,16,22H,1-2,8,10-13H2,(H,23,24)/t16-/m0/s1
InChIKeyOJRUTLOGSSWTAW-INIZCTEOSA-N
XLogP1.95
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-[[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]phenol
CID 119060144
2-[3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126444321
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985
2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126445658
2-[3-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070489
2-[3-[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429945
1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
2-[3-[(3S)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126429690
2-[3-[(3S)-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126437286
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 126440405
2-[3-[1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 119073447

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126443440) is 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC[C@H](c3ccn(CCO)n3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is OJRUTLOGSSWTAW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-11-10-21-9-7-17(19-21)16-2-1-8-20(13-16)12-14-3-5-15(6-4-14)18(23)24/h3-7,9,16,22H,1-2,8,10-13H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126443440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).