(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone

C14H16BrN3O — CID 103122439

IUPAC(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCC(Br)CC2)c2ccccc21
InChIInChI=1S/C14H16BrN3O/c1-17-12-5-3-2-4-11(12)13(16-17)14(19)18-8-6-10(15)7-9-18/h2-5,10H,6-9H2,1H3
InChIKeyLHEKEYOOHATWSS-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.57
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone

(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone (PubChem CID 103122439) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
PubChem CID103122439
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCC(Br)CC2)c2ccccc21
InChIInChI=1S/C14H16BrN3O/c1-17-12-5-3-2-4-11(12)13(16-17)14(19)18-8-6-10(15)7-9-18/h2-5,10H,6-9H2,1H3
InChIKeyLHEKEYOOHATWSS-UHFFFAOYSA-N
XLogP2.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
[3-(methylamino)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103121000
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103120147
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 166081502
4-ethyl-2-methyl-5-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56721319
[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 133122142
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 126892556
(1-methylindazol-3-yl)-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 121019723
1-(1-methylindazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116391
cyclobutyl-(1-methylindazol-3-yl)methanone
CID 103125487
N-[(3S,4S)-4-(hydroxymethyl)-1-(1-methylindazole-3-carbonyl)piperidin-3-yl]cyclopropanecarboxamide
CID 91910006
(2,6-dimethylpiperazin-1-yl)-(1-methylindazol-3-yl)methanone
CID 103120779

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone (CID 103122439) is (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone is Cn1nc(C(=O)N2CCC(Br)CC2)c2ccccc21.
What is the InChIKey of (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone?
The InChIKey is LHEKEYOOHATWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-12-5-3-2-4-11(12)13(16-17)14(19)18-8-6-10(15)7-9-18/h2-5,10H,6-9H2,1H3.
What are the key properties of (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone?
(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone has a molecular weight of 322.21 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 103122439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).