2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid

C18H21N3O4 — CID 122109331

IUPAC2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCOC1CC(CC(=O)O)N(C(=O)c2ccc(-n3cccn3)c(C)c2)C1
InChIInChI=1S/C18H21N3O4/c1-12-8-13(4-5-16(12)21-7-3-6-19-21)18(24)20-11-15(25-2)9-14(20)10-17(22)23/h3-8,14-15H,9-11H2,1-2H3,(H,22,23)
InChIKeyFGRXIQLRLUKAQX-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 122109331) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID122109331
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCOC1CC(CC(=O)O)N(C(=O)c2ccc(-n3cccn3)c(C)c2)C1
InChIInChI=1S/C18H21N3O4/c1-12-8-13(4-5-16(12)21-7-3-6-19-21)18(24)20-11-15(25-2)9-14(20)10-17(22)23/h3-8,14-15H,9-11H2,1-2H3,(H,22,23)
InChIKeyFGRXIQLRLUKAQX-UHFFFAOYSA-N
XLogP1.88
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 122107177
2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 129468928
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
(4-methoxy-3,5-dimethylphenyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984379
(2-ethoxy-3H-benzimidazol-5-yl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128990361
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3-(methoxymethyl)-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122109059
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122108072

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 122109331) is 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid is COC1CC(CC(=O)O)N(C(=O)c2ccc(-n3cccn3)c(C)c2)C1.
What is the InChIKey of 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is FGRXIQLRLUKAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-8-13(4-5-16(12)21-7-3-6-19-21)18(24)20-11-15(25-2)9-14(20)10-17(22)23/h3-8,14-15H,9-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 122109331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).