2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

C22H23N3O3 — CID 110097148

IUPAC2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCCC2c2cc(CO)[nH]n2)cc1
InChIInChI=1S/C22H23N3O3/c26-14-17-12-20(24-23-17)21-6-3-11-25(21)13-15-7-9-16(10-8-15)18-4-1-2-5-19(18)22(27)28/h1-2,4-5,7-10,12,21,26H,3,6,11,13-14H2,(H,23,24)(H,27,28)
InChIKeyOMVIJHAXTFBTNW-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.60
Rot. Bonds6

About 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 110097148) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID110097148
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCCC2c2cc(CO)[nH]n2)cc1
InChIInChI=1S/C22H23N3O3/c26-14-17-12-20(24-23-17)21-6-3-11-25(21)13-15-7-9-16(10-8-15)18-4-1-2-5-19(18)22(27)28/h1-2,4-5,7-10,12,21,26H,3,6,11,13-14H2,(H,23,24)(H,27,28)
InChIKeyOMVIJHAXTFBTNW-UHFFFAOYSA-N
XLogP3.60
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124980083
2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
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2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124951175
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 124941885
2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]piperidin-1-yl]ethanol
CID 110254159
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
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1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 67946931
[3-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1H-pyrazol-5-yl]methanol
CID 95841075
[3-[(2S)-1-cyclohexylpyrrolidin-2-yl]-1H-pyrazol-5-yl]methanol
CID 95841074

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 110097148) is 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CCCC2c2cc(CO)[nH]n2)cc1.
What is the InChIKey of 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OMVIJHAXTFBTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-14-17-12-20(24-23-17)21-6-3-11-25(21)13-15-7-9-16(10-8-15)18-4-1-2-5-19(18)22(27)28/h1-2,4-5,7-10,12,21,26H,3,6,11,13-14H2,(H,23,24)(H,27,28).
What are the key properties of 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).