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

C17H19F2N3O2 — CID 126446758

IUPAC2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H19F2N3O2/c18-14-6-12(7-15(19)8-14)9-21-5-1-2-13(10-21)16-3-4-20-22(16)11-17(23)24/h3-4,6-8,13H,1-2,5,9-11H2,(H,23,24)/t13-/m0/s1
InChIKeyKRJDNEZAMNCUFB-ZDUSSCGKSA-N
MW335.35 g/mol
LogP2.63
Rot. Bonds5

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

2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126446758) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126446758
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H19F2N3O2/c18-14-6-12(7-15(19)8-14)9-21-5-1-2-13(10-21)16-3-4-20-22(16)11-17(23)24/h3-4,6-8,13H,1-2,5,9-11H2,(H,23,24)/t13-/m0/s1
InChIKeyKRJDNEZAMNCUFB-ZDUSSCGKSA-N
XLogP2.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126424382
2-[5-[1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119061839
2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126444419
2-[5-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119074186
2-[[3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 119061142
2-[5-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070248
6-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126427464
2-[5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119062506
2-[5-[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126447477
2-[5-[(3R)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438361
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836
2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430435

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126446758) is 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1[C@H]1CCCN(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is KRJDNEZAMNCUFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-14-6-12(7-15(19)8-14)9-21-5-1-2-13(10-21)16-3-4-20-22(16)11-17(23)24/h3-4,6-8,13H,1-2,5,9-11H2,(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 335.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126446758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).