3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

C16H17N3O2 — CID 124985271

IUPAC3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCN1CCC[C@H]1c1nccnc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H17N3O2/c1-19-9-3-6-13(19)15-14(17-7-8-18-15)11-4-2-5-12(10-11)16(20)21/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyNQPVYOWRNPFAQE-ZDUSSCGKSA-N
MW283.33 g/mol
LogP2.61
Rot. Bonds3

About 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (PubChem CID 124985271) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
PubChem CID124985271
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCN1CCC[C@H]1c1nccnc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H17N3O2/c1-19-9-3-6-13(19)15-14(17-7-8-18-15)11-4-2-5-12(10-11)16(20)21/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyNQPVYOWRNPFAQE-ZDUSSCGKSA-N
XLogP2.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124992514
[(3R)-3-[3-(3-methylphenyl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95818691
3-[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818755
4-[6-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124987095
3-[6-[(2R)-1-methylpyrrolidin-2-yl]-3-pyridinyl]benzamide
CID 95813262
3-[3-[(3S)-1-benzylpiperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818592
3-[3-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818967
[(2S)-2-[3-(1-methylimidazol-2-yl)pyrazin-2-yl]pyrrolidin-1-yl]-phenylmethanone
CID 124998253
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
3-[3-[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95819022
3-[3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95819300

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (CID 124985271) is 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is CN1CCC[C@H]1c1nccnc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is NQPVYOWRNPFAQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19-9-3-6-13(19)15-14(17-7-8-18-15)11-4-2-5-12(10-11)16(20)21/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 124985271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).