[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone

C15H18ClN3O — CID 103122365

IUPAC[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCCC2CCl)c2ccccc21
InChIInChI=1S/C15H18ClN3O/c1-18-13-8-3-2-7-12(13)14(17-18)15(20)19-9-5-4-6-11(19)10-16/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyBLTUPGBQNAENCT-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.81
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone

[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 103122365) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone
PubChem CID103122365
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCCCC2CCl)c2ccccc21
InChIInChI=1S/C15H18ClN3O/c1-18-13-8-3-2-7-12(13)14(17-18)15(20)19-9-5-4-6-11(19)10-16/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyBLTUPGBQNAENCT-UHFFFAOYSA-N
XLogP2.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.81
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-(1-methylindazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116391
2-[[1-(1-methylindazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923127
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
[2-(chloromethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122367
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
cyclobutyl-(1-methylindazol-3-yl)methanone
CID 103125487
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103120794
(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
CID 103122439
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylindazole-3-carboxamide
CID 103122653
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone
CID 59285779
(1-methylindazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 87052010
[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 55188355

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone (CID 103122365) is [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone is Cn1nc(C(=O)N2CCCCC2CCl)c2ccccc21.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is BLTUPGBQNAENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-18-13-8-3-2-7-12(13)14(17-18)15(20)19-9-5-4-6-11(19)10-16/h2-3,7-8,11H,4-6,9-10H2,1H3.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 291.78 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 103122365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).