(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C19H22ClN3O5 — CID 166614694

IUPAC(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3n[nH]c(C)c3Cl)CC[C@H]2O)c1
InChIInChI=1S/C19H22ClN3O5/c1-11-15(20)16(22-21-11)17(25)23-7-6-14(24)19(10-23,18(26)27)9-12-4-3-5-13(8-12)28-2/h3-5,8,14,24H,6-7,9-10H2,1-2H3,(H,21,22)(H,26,27)/t14-,19-/m1/s1
InChIKeyFEWCCEWUNLKJOC-AUUYWEPGSA-N
MW407.85 g/mol
LogP1.90
Rot. Bonds5

About (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 166614694) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID166614694
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3n[nH]c(C)c3Cl)CC[C@H]2O)c1
InChIInChI=1S/C19H22ClN3O5/c1-11-15(20)16(22-21-11)17(25)23-7-6-14(24)19(10-23,18(26)27)9-12-4-3-5-13(8-12)28-2/h3-5,8,14,24H,6-7,9-10H2,1-2H3,(H,21,22)(H,26,27)/t14-,19-/m1/s1
InChIKeyFEWCCEWUNLKJOC-AUUYWEPGSA-N
XLogP1.90
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164696807
(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
CID 166598864
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546
(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164689789
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 166614694) is (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3n[nH]c(C)c3Cl)CC[C@H]2O)c1.
What is the InChIKey of (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FEWCCEWUNLKJOC-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-11-15(20)16(22-21-11)17(25)23-7-6-14(24)19(10-23,18(26)27)9-12-4-3-5-13(8-12)28-2/h3-5,8,14,24H,6-7,9-10H2,1-2H3,(H,21,22)(H,26,27)/t14-,19-/m1/s1.
What are the key properties of (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166614694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).