2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone

C12H18ClN3O3 — CID 56884636

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-7-12(13)8(2)16(14-7)6-11(19)15-4-3-9(17)10(18)5-15/h9-10,17-18H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyBAAWHJBCFMGJCW-UWVGGRQHSA-N
MW287.75 g/mol
LogP0.11
Rot. Bonds2

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone (PubChem CID 56884636) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
PubChem CID56884636
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-7-12(13)8(2)16(14-7)6-11(19)15-4-3-9(17)10(18)5-15/h9-10,17-18H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyBAAWHJBCFMGJCW-UWVGGRQHSA-N
XLogP0.11
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone (CID 56884636) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone is Cc1nn(CC(=O)N2CC[C@H](O)[C@@H](O)C2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The InChIKey is BAAWHJBCFMGJCW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-7-12(13)8(2)16(14-7)6-11(19)15-4-3-9(17)10(18)5-15/h9-10,17-18H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone has a molecular weight of 287.75 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 56884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).