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

C18H21N3O4 — CID 126426757

IUPAC2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H21N3O4/c22-17(23)12-21-9-7-16(19-21)14-5-3-8-20(11-14)10-13-4-1-2-6-15(13)18(24)25/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyASHAFMZYNUERLJ-AWEZNQCLSA-N
MW343.38 g/mol
LogP2.05
Rot. Bonds6

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

2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 126426757) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID126426757
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(Cc3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H21N3O4/c22-17(23)12-21-9-7-16(19-21)14-5-3-8-20(11-14)10-13-4-1-2-6-15(13)18(24)25/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyASHAFMZYNUERLJ-AWEZNQCLSA-N
XLogP2.05
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119072407
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069299
2-[3-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070014
2-[3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126444321
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-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438799
2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126449667
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 126426757) is 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)Cn1ccc([C@H]2CCCN(Cc3ccccc3C(=O)O)C2)n1.
What is the InChIKey of 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ASHAFMZYNUERLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17(23)12-21-9-7-16(19-21)14-5-3-8-20(11-14)10-13-4-1-2-6-15(13)18(24)25/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid?
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).