[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C14H22ClN3O2 — CID 82701236

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C14H22ClN3O2/c1-10-13(11(2)17(3)16-10)14(19)18-7-4-12(5-8-18)20-9-6-15/h12H,4-9H2,1-3H3
InChIKeyVCWDXIATIBCOLQ-UHFFFAOYSA-N
MW299.80 g/mol
LogP1.90
Rot. Bonds4

About [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 82701236) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID82701236
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C14H22ClN3O2/c1-10-13(11(2)17(3)16-10)14(19)18-7-4-12(5-8-18)20-9-6-15/h12H,4-9H2,1-3H3
InChIKeyVCWDXIATIBCOLQ-UHFFFAOYSA-N
XLogP1.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-pyrrolidin-2-ylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 63259075
(5-chloro-1,3-dimethylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56807408
(4-cyclopropylidenepiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 121184183
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 82701691
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 82701460
[4-(2-aminoethyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 43251610
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 102785588
[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700996
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
CID 119638383
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 82701383
[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 114219198

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 82701236) is [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is VCWDXIATIBCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10-13(11(2)17(3)16-10)14(19)18-7-4-12(5-8-18)20-9-6-15/h12H,4-9H2,1-3H3.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 299.80 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 82701236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).