1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone

C14H22ClN3O2 — CID 114642354

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCO1
InChIInChI=1S/C14H22ClN3O2/c1-17(2)6-7-18-14(12(15)10-16-18)13(19)9-11-5-3-4-8-20-11/h10-11H,3-9H2,1-2H3
InChIKeyBFBXCDGAHZNULP-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.24
Rot. Bonds6

About 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone (PubChem CID 114642354) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
PubChem CID114642354
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCO1
InChIInChI=1S/C14H22ClN3O2/c1-17(2)6-7-18-14(12(15)10-16-18)13(19)9-11-5-3-4-8-20-11/h10-11H,3-9H2,1-2H3
InChIKeyBFBXCDGAHZNULP-UHFFFAOYSA-N
XLogP2.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-piperidin-3-ylethanone
CID 114668929
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
CID 115815317
1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
CID 114642345
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640596
(2-aminocyclohexyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669674
1-(4-chloro-1-propylpyrazol-5-yl)-2-morpholin-2-ylethanone
CID 114669990
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-methylmorpholin-2-yl)methanone
CID 114641317
(1-aminocyclobutyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670583
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methanone
CID 115815285

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone (CID 114642354) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone is CN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCO1.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone?
The InChIKey is BFBXCDGAHZNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-17(2)6-7-18-14(12(15)10-16-18)13(19)9-11-5-3-4-8-20-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone has a molecular weight of 299.80 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone is sourced from PubChem (CID 114642354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).