[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone

C14H22ClN5O — CID 114641570

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)C1CN2CCN1CC2
InChIInChI=1S/C14H22ClN5O/c1-17(2)3-8-20-13(11(15)9-16-20)14(21)12-10-18-4-6-19(12)7-5-18/h9,12H,3-8,10H2,1-2H3
InChIKeyYZHPTHDXMMBNTJ-UHFFFAOYSA-N
MW311.82 g/mol
LogP0.28
Rot. Bonds5

About [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone (PubChem CID 114641570) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone
PubChem CID114641570
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)C1CN2CCN1CC2
InChIInChI=1S/C14H22ClN5O/c1-17(2)3-8-20-13(11(15)9-16-20)14(21)12-10-18-4-6-19(12)7-5-18/h9,12H,3-8,10H2,1-2H3
InChIKeyYZHPTHDXMMBNTJ-UHFFFAOYSA-N
XLogP0.28
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-methylmorpholin-2-yl)methanone
CID 114641317
(2-aminocyclohexyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669674
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640692
[4-(aminomethyl)cyclohexyl]-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670290
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640596
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-cycloheptylethanone
CID 115802561
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-methylpiperidin-4-yl)methanone
CID 114669093
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
CID 102923235
(1-aminocyclobutyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670583
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-piperidin-3-ylethanone
CID 114668929

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone (CID 114641570) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone is CN(C)CCn1ncc(Cl)c1C(=O)C1CN2CCN1CC2.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone?
The InChIKey is YZHPTHDXMMBNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-17(2)3-8-20-13(11(15)9-16-20)14(21)12-10-18-4-6-19(12)7-5-18/h9,12H,3-8,10H2,1-2H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone has a molecular weight of 311.82 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone is sourced from PubChem (CID 114641570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).