(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

C16H18FN3O3 — CID 135113021

IUPAC(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2cc(F)ccc2-n2cccn2)C[C@H]1O
InChIInChI=1S/C16H18FN3O3/c17-12-2-3-14(20-6-1-5-18-20)11(8-12)9-19-7-4-13(16(22)23)15(21)10-19/h1-3,5-6,8,13,15,21H,4,7,9-10H2,(H,22,23)/t13-,15+/m0/s1
InChIKeyDARWCINJSHYWAJ-DZGCQCFKSA-N
MW319.34 g/mol
LogP1.28
Rot. Bonds4

About (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135113021) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135113021
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2cc(F)ccc2-n2cccn2)C[C@H]1O
InChIInChI=1S/C16H18FN3O3/c17-12-2-3-14(20-6-1-5-18-20)11(8-12)9-19-7-4-13(16(22)23)15(21)10-19/h1-3,5-6,8,13,15,21H,4,7,9-10H2,(H,22,23)/t13-,15+/m0/s1
InChIKeyDARWCINJSHYWAJ-DZGCQCFKSA-N
XLogP1.28
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137341336
4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-2,6-dimethylmorpholine
CID 156608964
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
2-[(2R)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 98588112
[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 131904673
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339931
2-[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 131927341
[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131939511
(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133139128
(3S)-N-(5-fluoro-2-pyrazol-1-ylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111474707
4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid
CID 74237702
2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 91832688

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135113021) is (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)[C@H]1CCN(Cc2cc(F)ccc2-n2cccn2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is DARWCINJSHYWAJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H18FN3O3/c17-12-2-3-14(20-6-1-5-18-20)11(8-12)9-19-7-4-13(16(22)23)15(21)10-19/h1-3,5-6,8,13,15,21H,4,7,9-10H2,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135113021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).