2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid

C22H21N3O3 — CID 95724669

IUPAC2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc(Cn3cccn3)c2)C1
InChIInChI=1S/C22H21N3O3/c26-21(17-6-3-5-16(13-17)14-25-11-4-10-23-25)24-12-9-18(15-24)19-7-1-2-8-20(19)22(27)28/h1-8,10-11,13,18H,9,12,14-15H2,(H,27,28)/t18-/m1/s1
InChIKeyWYSVDFVHCYFNLT-GOSISDBHSA-N
MW375.43 g/mol
LogP3.26
Rot. Bonds5

About 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 95724669) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
PubChem CID95724669
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc(Cn3cccn3)c2)C1
InChIInChI=1S/C22H21N3O3/c26-21(17-6-3-5-16(13-17)14-25-11-4-10-23-25)24-12-9-18(15-24)19-7-1-2-8-20(19)22(27)28/h1-8,10-11,13,18H,9,12,14-15H2,(H,27,28)/t18-/m1/s1
InChIKeyWYSVDFVHCYFNLT-GOSISDBHSA-N
XLogP3.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97282581
[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 45193214
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95147815
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97123851
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid (CID 95724669) is 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc(Cn3cccn3)c2)C1.
What is the InChIKey of 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is WYSVDFVHCYFNLT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(17-6-3-5-16(13-17)14-25-11-4-10-23-25)24-12-9-18(15-24)19-7-1-2-8-20(19)22(27)28/h1-8,10-11,13,18H,9,12,14-15H2,(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95724669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).