[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone

C12H18ClN3O — CID 55188355

IUPAC[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCCC2CCl)cnn1C
InChIInChI=1S/C12H18ClN3O/c1-9-11(8-14-15(9)2)12(17)16-6-4-3-5-10(16)7-13/h8,10H,3-7H2,1-2H3
InChIKeyVMQOQUKBQFTBRN-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.96
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone

[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone (PubChem CID 55188355) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
PubChem CID55188355
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCCC2CCl)cnn1C
InChIInChI=1S/C12H18ClN3O/c1-9-11(8-14-15(9)2)12(17)16-6-4-3-5-10(16)7-13/h8,10H,3-7H2,1-2H3
InChIKeyVMQOQUKBQFTBRN-UHFFFAOYSA-N
XLogP1.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.96
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-(1,5-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553133
(1,5-dimethylpyrazol-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076306
(1,5-dimethylpyrazol-4-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79547117
3-amino-N-[[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120580035
2-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-2-yl]cyclopentan-1-one
CID 79538492
[2-[(dimethylamino)methyl]piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 110226329
(4-chloropiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 63390631
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 95357635
(1,5-dimethylpyrazol-4-yl)-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762332
(1,5-dimethylpyrazol-4-yl)-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
CID 136548080
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone (CID 55188355) is [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCCCC2CCl)cnn1C.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is VMQOQUKBQFTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-11(8-14-15(9)2)12(17)16-6-4-3-5-10(16)7-13/h8,10H,3-7H2,1-2H3.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 255.75 g/mol, XLogP of 1.96, 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]-(1,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 55188355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).