2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C20H25N3O4 — CID 126452910

IUPAC2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C20H25N3O4/c1-27-18-7-3-2-5-15(18)8-9-19(24)22-11-4-6-16(13-22)17-10-12-23(21-17)14-20(25)26/h2-3,5,7,10,12,16H,4,6,8-9,11,13-14H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyVLIWQTGHAPBNII-INIZCTEOSA-N
MW371.44 g/mol
LogP2.32
Rot. Bonds7

About 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126452910) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126452910
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C20H25N3O4/c1-27-18-7-3-2-5-15(18)8-9-19(24)22-11-4-6-16(13-22)17-10-12-23(21-17)14-20(25)26/h2-3,5,7,10,12,16H,4,6,8-9,11,13-14H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyVLIWQTGHAPBNII-INIZCTEOSA-N
XLogP2.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434724
2-[3-[(3S)-1-[2-(2-methylphenoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433535
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-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126450047
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
2-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]quinoline-3-carboxamide
CID 110238113
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
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-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443468

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126452910) is 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is COc1ccccc1CCC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is VLIWQTGHAPBNII-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-18-7-3-2-5-15(18)8-9-19(24)22-11-4-6-16(13-22)17-10-12-23(21-17)14-20(25)26/h2-3,5,7,10,12,16H,4,6,8-9,11,13-14H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126452910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).