(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone

C12H18ClN3O — CID 102802438

IUPAC(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C12H18ClN3O/c1-8-6-16(5-4-11(8)13)12(17)10-7-15(3)14-9(10)2/h7-8,11H,4-6H2,1-3H3
InChIKeyVMNXPUREVHNUCU-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.82
Rot. Bonds1

About (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone

(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 102802438) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID102802438
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C12H18ClN3O/c1-8-6-16(5-4-11(8)13)12(17)10-7-15(3)14-9(10)2/h7-8,11H,4-6H2,1-3H3
InChIKeyVMNXPUREVHNUCU-UHFFFAOYSA-N
XLogP1.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.82
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

(1,3-dimethylpyrazol-4-yl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 102801015
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
(4-chloro-3-methylpiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 114683136
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(2-chlorofuran-3-yl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106690201
(3S)-N-cyclopentyl-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 92633358
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
(1,3-dimethylpyrazol-4-yl)-[3-ethyl-4-(propylamino)piperidin-1-yl]methanone
CID 102801020
(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018
(4-chloro-3-methylpiperidin-1-yl)-pyridazin-4-ylmethanone
CID 114682903
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone (CID 102802438) is (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCC(Cl)C(C)C1.
What is the InChIKey of (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is VMNXPUREVHNUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8-6-16(5-4-11(8)13)12(17)10-7-15(3)14-9(10)2/h7-8,11H,4-6H2,1-3H3.
What are the key properties of (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 255.75 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 102802438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).