3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

C18H18N4O3 — CID 126474263

IUPAC3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn3c(N4CCC[C@H]4CO)ccnc23)c1
InChIInChI=1S/C18H18N4O3/c23-11-14-5-2-8-21(14)16-6-7-19-17-15(10-20-22(16)17)12-3-1-4-13(9-12)18(24)25/h1,3-4,6-7,9-10,14,23H,2,5,8,11H2,(H,24,25)/t14-/m0/s1
InChIKeyCEVAYMINGKWXOF-AWEZNQCLSA-N
MW338.37 g/mol
LogP2.06
Rot. Bonds4

About 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 126474263) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
PubChem CID126474263
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn3c(N4CCC[C@H]4CO)ccnc23)c1
InChIInChI=1S/C18H18N4O3/c23-11-14-5-2-8-21(14)16-6-7-19-17-15(10-20-22(16)17)12-3-1-4-13(9-12)18(24)25/h1,3-4,6-7,9-10,14,23H,2,5,8,11H2,(H,24,25)/t14-/m0/s1
InChIKeyCEVAYMINGKWXOF-AWEZNQCLSA-N
XLogP2.06
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
CID 126475579
[(2S)-1-[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 126473236
[(2S)-1-[3-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 126469583
[(2S)-1-[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 126474399
[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 66995898
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 167808639
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 123899183
[1-[5-(3-bromophenyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 116976636
2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
CID 118952958
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 126474263) is 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is O=C(O)c1cccc(-c2cnn3c(N4CCC[C@H]4CO)ccnc23)c1.
What is the InChIKey of 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The InChIKey is CEVAYMINGKWXOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-11-14-5-2-8-21(14)16-6-7-19-17-15(10-20-22(16)17)12-3-1-4-13(9-12)18(24)25/h1,3-4,6-7,9-10,14,23H,2,5,8,11H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 126474263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).