2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C20H25N3O3 — CID 126443468

IUPAC2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@H](c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C20H25N3O3/c1-14-5-6-15(2)17(10-14)11-19(24)22-8-3-4-16(12-22)18-7-9-23(21-18)13-20(25)26/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeySAVFAUQJXPHNQW-INIZCTEOSA-N
MW355.44 g/mol
LogP2.53
Rot. Bonds5

About 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126443468) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126443468
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@H](c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C20H25N3O3/c1-14-5-6-15(2)17(10-14)11-19(24)22-8-3-4-16(12-22)18-7-9-23(21-18)13-20(25)26/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeySAVFAUQJXPHNQW-INIZCTEOSA-N
XLogP2.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443469
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069928
2-[3-[(3S)-1-[2-(2-methylphenoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433535
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430870
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126443468) is 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is Cc1ccc(C)c(CC(=O)N2CCC[C@H](c3ccn(CC(=O)O)n3)C2)c1.
What is the InChIKey of 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is SAVFAUQJXPHNQW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-5-6-15(2)17(10-14)11-19(24)22-8-3-4-16(12-22)18-7-9-23(21-18)13-20(25)26/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126443468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).