(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C19H22ClN3O4 — CID 163319265

IUPAC(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC[C@H]1O
InChIInChI=1S/C19H22ClN3O4/c1-2-7-19(18(26)27)12-22(10-6-16(19)24)17(25)14-11-13(4-5-15(14)20)23-9-3-8-21-23/h3-5,8-9,11,16,24H,2,6-7,10,12H2,1H3,(H,26,27)/t16-,19-/m1/s1
InChIKeyZZPBAAJZABLMGY-VQIMIIECSA-N
MW391.86 g/mol
LogP2.60
Rot. Bonds5

About (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163319265) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163319265
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC[C@H]1O
InChIInChI=1S/C19H22ClN3O4/c1-2-7-19(18(26)27)12-22(10-6-16(19)24)17(25)14-11-13(4-5-15(14)20)23-9-3-8-21-23/h3-5,8-9,11,16,24H,2,6-7,10,12H2,1H3,(H,26,27)/t16-,19-/m1/s1
InChIKeyZZPBAAJZABLMGY-VQIMIIECSA-N
XLogP2.60
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
(3R,4R)-4-hydroxy-1-(2-morpholin-4-ylbenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 163314978
(3R,4S)-4-hydroxy-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 162636899
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162635129
(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135094052
(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 163318853
(3aS,6aS)-5-(2-chloro-5-pyrazol-1-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044148
(2-chloro-5-pyrazol-1-ylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134012
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
CID 95222617
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163319265) is (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZZPBAAJZABLMGY-VQIMIIECSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-2-7-19(18(26)27)12-22(10-6-16(19)24)17(25)14-11-13(4-5-15(14)20)23-9-3-8-21-23/h3-5,8-9,11,16,24H,2,6-7,10,12H2,1H3,(H,26,27)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).