(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

C17H22ClN3O2 — CID 50964084

IUPAC(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3n[nH]c(C)c3Cl)C[C@H]2O)c1
InChIInChI=1S/C17H22ClN3O2/c1-11-17(18)15(20-19-11)9-21-7-6-14(16(22)10-21)12-4-3-5-13(8-12)23-2/h3-5,8,14,16,22H,6-7,9-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyPOFFXMNDJGDZGL-GOEBONIOSA-N
MW335.84 g/mol
LogP2.73
Rot. Bonds4

About (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol (PubChem CID 50964084) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
PubChem CID50964084
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3n[nH]c(C)c3Cl)C[C@H]2O)c1
InChIInChI=1S/C17H22ClN3O2/c1-11-17(18)15(20-19-11)9-21-7-6-14(16(22)10-21)12-4-3-5-13(8-12)23-2/h3-5,8,14,16,22H,6-7,9-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyPOFFXMNDJGDZGL-GOEBONIOSA-N
XLogP2.73
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 133115423
(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,4R)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 164629277
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 50959036
(3R,4R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 133114880
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
N-(5-chloro-2-methoxyphenyl)-2-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]acetamide
CID 7442422
(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol
CID 50966979
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70768460
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol (CID 50964084) is (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol is COc1cccc([C@@H]2CCN(Cc3n[nH]c(C)c3Cl)C[C@H]2O)c1.
What is the InChIKey of (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol?
The InChIKey is POFFXMNDJGDZGL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-11-17(18)15(20-19-11)9-21-7-6-14(16(22)10-21)12-4-3-5-13(8-12)23-2/h3-5,8,14,16,22H,6-7,9-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol?
(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol has a molecular weight of 335.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 50964084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).