(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

C12H18ClN3O2 — CID 70723069

IUPAC(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2nn(C)cc2Cl)CC[C@]1(C)O
InChIInChI=1S/C12H18ClN3O2/c1-8-6-16(5-4-12(8,2)18)11(17)10-9(13)7-15(3)14-10/h7-8,18H,4-6H2,1-3H3/t8-,12+/m1/s1
InChIKeyJTAHDYKRTYBOEL-PELKAZGASA-N
MW271.75 g/mol
LogP1.31
Rot. Bonds1

About (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (PubChem CID 70723069) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
PubChem CID70723069
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2nn(C)cc2Cl)CC[C@]1(C)O
InChIInChI=1S/C12H18ClN3O2/c1-8-6-16(5-4-12(8,2)18)11(17)10-9(13)7-15(3)14-10/h7-8,18H,4-6H2,1-3H3/t8-,12+/m1/s1
InChIKeyJTAHDYKRTYBOEL-PELKAZGASA-N
XLogP1.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (CID 70723069) is (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2nn(C)cc2Cl)CC[C@]1(C)O.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is JTAHDYKRTYBOEL-PELKAZGASA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-6-16(5-4-12(8,2)18)11(17)10-9(13)7-15(3)14-10/h7-8,18H,4-6H2,1-3H3/t8-,12+/m1/s1.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 271.75 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70723069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).