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

C18H19F2N3O3 — CID 126426778

IUPAC2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3cc(F)ccc3F)C2)n1
InChIInChI=1S/C18H19F2N3O3/c19-14-3-4-15(20)13(8-14)9-17(24)22-6-1-2-12(10-22)16-5-7-23(21-16)11-18(25)26/h3-5,7-8,12H,1-2,6,9-11H2,(H,25,26)/t12-/m0/s1
InChIKeyFSFUMODFGBLWGV-LBPRGKRZSA-N
MW363.36 g/mol
LogP2.19
Rot. Bonds5

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

2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126426778) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126426778
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3cc(F)ccc3F)C2)n1
InChIInChI=1S/C18H19F2N3O3/c19-14-3-4-15(20)13(8-14)9-17(24)22-6-1-2-12(10-22)16-5-7-23(21-16)11-18(25)26/h3-5,7-8,12H,1-2,6,9-11H2,(H,25,26)/t12-/m0/s1
InChIKeyFSFUMODFGBLWGV-LBPRGKRZSA-N
XLogP2.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438313
2-[3-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066597
2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126440008
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443468
2-[3-[(3R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443469
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430870
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-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069928
2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069299
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126426778) is 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3cc(F)ccc3F)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is FSFUMODFGBLWGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c19-14-3-4-15(20)13(8-14)9-17(24)22-6-1-2-12(10-22)16-5-7-23(21-16)11-18(25)26/h3-5,7-8,12H,1-2,6,9-11H2,(H,25,26)/t12-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 363.36 g/mol, XLogP of 2.19, 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-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126426778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).