(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C16H22ClN3OS — CID 164637186

IUPAC(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@H]1CCN(Cc2c(C)nn(C)c2Cl)C[C@@H]1O
InChIInChI=1S/C16H22ClN3OS/c1-10-5-7-22-15(10)12-4-6-20(9-14(12)21)8-13-11(2)18-19(3)16(13)17/h5,7,12,14,21H,4,6,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyNTDUGMXGHBMJJN-JSGCOSHPSA-N
MW339.89 g/mol
LogP3.10
Rot. Bonds3

About (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 164637186) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID164637186
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@H]1CCN(Cc2c(C)nn(C)c2Cl)C[C@@H]1O
InChIInChI=1S/C16H22ClN3OS/c1-10-5-7-22-15(10)12-4-6-20(9-14(12)21)8-13-11(2)18-19(3)16(13)17/h5,7,12,14,21H,4,6,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyNTDUGMXGHBMJJN-JSGCOSHPSA-N
XLogP3.10
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 164637186) is (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@H]1CCN(Cc2c(C)nn(C)c2Cl)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is NTDUGMXGHBMJJN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-10-5-7-22-15(10)12-4-6-20(9-14(12)21)8-13-11(2)18-19(3)16(13)17/h5,7,12,14,21H,4,6,8-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 339.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 164637186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).