2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C17H18FN3O4 — CID 126425788

IUPAC2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)c3ccc(F)c(O)c3)C2)n1
InChIInChI=1S/C17H18FN3O4/c18-13-4-3-11(8-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m0/s1
InChIKeyZVVKXULYYFHFHG-LBPRGKRZSA-N
MW347.35 g/mol
LogP1.83
Rot. Bonds4

About 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126425788) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126425788
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)c3ccc(F)c(O)c3)C2)n1
InChIInChI=1S/C17H18FN3O4/c18-13-4-3-11(8-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m0/s1
InChIKeyZVVKXULYYFHFHG-LBPRGKRZSA-N
XLogP1.83
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methoxybenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56893203
(3-Hydroxyphenyl)-[4-[3-(1-methylpyrazol-4-yl)propyl]piperazin-1-yl]methanone
CID 71978474
(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971689
(2-Fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971708
(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971719
[6-[5-(2,5-Difluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971751
(2-Fluoro-5-hydroxyphenyl)-[6-[3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169771180
[6-[3-(2,5-Difluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 169987995
[6-[4-Cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 172156223
[6-[4-Cyclopropyl-5-(2-fluorophenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 172156235
US20240308985, Comparator 405
CID 172156267
US20240308985, Comparator 441
CID 172156294

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126425788) is 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)c3ccc(F)c(O)c3)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is ZVVKXULYYFHFHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-13-4-3-11(8-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 347.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).