(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid

C22H31N3O3 — CID 163308872

IUPAC(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnn(-c3ccc(C(C)C)cc3)c2)CC[C@@H]1O
InChIInChI=1S/C22H31N3O3/c1-4-10-22(21(27)28)15-24(11-9-20(22)26)13-17-12-23-25(14-17)19-7-5-18(6-8-19)16(2)3/h5-8,12,14,16,20,26H,4,9-11,13,15H2,1-3H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyMAEBOFXEEPFBPI-RBBKRZOGSA-N
MW385.51 g/mol
LogP3.43
Rot. Bonds7

About (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163308872) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163308872
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnn(-c3ccc(C(C)C)cc3)c2)CC[C@@H]1O
InChIInChI=1S/C22H31N3O3/c1-4-10-22(21(27)28)15-24(11-9-20(22)26)13-17-12-23-25(14-17)19-7-5-18(6-8-19)16(2)3/h5-8,12,14,16,20,26H,4,9-11,13,15H2,1-3H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyMAEBOFXEEPFBPI-RBBKRZOGSA-N
XLogP3.43
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 171316568
4-(azetidin-1-ylmethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 77090296
(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318602
4,4-difluoro-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]piperidine
CID 77082922
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163311131
[(3S)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 95223952
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 133117300
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 163315933
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163305251
(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163308974

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 163308872) is (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2cnn(-c3ccc(C(C)C)cc3)c2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is MAEBOFXEEPFBPI-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-10-22(21(27)28)15-24(11-9-20(22)26)13-17-12-23-25(14-17)19-7-5-18(6-8-19)16(2)3/h5-8,12,14,16,20,26H,4,9-11,13,15H2,1-3H3,(H,27,28)/t20-,22+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163308872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).