[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone

C16H26ClN3O — CID 114640692

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
SMILESCCC1CCC(C(=O)c2c(Cl)cnn2CCN(C)C)CC1
InChIInChI=1S/C16H26ClN3O/c1-4-12-5-7-13(8-6-12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h11-13H,4-10H2,1-3H3
InChIKeyYGBPICHFLSWDRE-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.50
Rot. Bonds6

About [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone (PubChem CID 114640692) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
PubChem CID114640692
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
SMILESCCC1CCC(C(=O)c2c(Cl)cnn2CCN(C)C)CC1
InChIInChI=1S/C16H26ClN3O/c1-4-12-5-7-13(8-6-12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h11-13H,4-10H2,1-3H3
InChIKeyYGBPICHFLSWDRE-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)cyclohexyl]-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670290
(4-chloro-1-propylpyrazol-5-yl)-(3-ethylcyclopentyl)methanone
CID 114640796
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640596
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethylcyclopentyl)methanone
CID 114640787
(2-aminocyclohexyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669674
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-methylmorpholin-2-yl)methanone
CID 114641317
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 114641570
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-piperidin-3-ylethanone
CID 114668929
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone (CID 114640692) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone is CCC1CCC(C(=O)c2c(Cl)cnn2CCN(C)C)CC1.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone?
The InChIKey is YGBPICHFLSWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-4-12-5-7-13(8-6-12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone has a molecular weight of 311.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone is sourced from PubChem (CID 114640692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).