(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone

C11H16IN3O — CID 903337

IUPAC(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C11H16IN3O/c1-8-4-3-5-15(6-8)11(16)10-9(12)7-14(2)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyWJSLLOLLAISODJ-QMMMGPOBSA-N
MW333.17 g/mol
LogP1.90
Rot. Bonds1

About (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone

(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 903337) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID903337
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C11H16IN3O/c1-8-4-3-5-15(6-8)11(16)10-9(12)7-14(2)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyWJSLLOLLAISODJ-QMMMGPOBSA-N
XLogP1.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.90
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,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 903263
[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 126838407
(2,6-dimethylmorpholin-4-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 11837908
(4-amino-1-propylpyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 132586470
ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279180
(4-amino-1-methylpyrazol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 65354873
(4-methyl-1,2-oxazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856012
[1-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]pyrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097980
(4-bromo-1-methylpyrazol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 171384981
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 120684305
(4-amino-1-methylpyrazol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 65354702

Frequently Asked Questions

What is the IUPAC name of (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone (CID 903337) is (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone is C[C@H]1CCCN(C(=O)c2nn(C)cc2I)C1.
What is the InChIKey of (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is WJSLLOLLAISODJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-8-4-3-5-15(6-8)11(16)10-9(12)7-14(2)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone?
(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 333.17 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 903337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).