[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

C12H18IN3O — CID 903263

IUPAC[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C12H18IN3O/c1-8-4-9(2)6-16(5-8)12(17)11-10(13)7-15(3)14-11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyLIMXQSWLASCBBP-IUCAKERBSA-N
MW347.20 g/mol
LogP2.14
Rot. Bonds1

About [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 903263) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID903263
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C12H18IN3O/c1-8-4-9(2)6-16(5-8)12(17)11-10(13)7-15(3)14-11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyLIMXQSWLASCBBP-IUCAKERBSA-N
XLogP2.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 126838407
(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 903337
(2,6-dimethylmorpholin-4-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 11837908
(4-amino-1-methylpyrazol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 65354702
ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279180
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 40805287
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
(4-amino-1-methylpyrazol-3-yl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211043
(4-amino-1-methylpyrazol-3-yl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 65355642
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 164646845
N-ethyl-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262123

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 903263) is [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is C[C@H]1C[C@H](C)CN(C(=O)c2nn(C)cc2I)C1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is LIMXQSWLASCBBP-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-8-4-9(2)6-16(5-8)12(17)11-10(13)7-15(3)14-11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 347.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 903263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).