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

C16H26ClN3O — CID 115802561

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCCC1
InChIInChI=1S/C16H26ClN3O/c1-19(2)9-10-20-16(14(17)12-18-20)15(21)11-13-7-5-3-4-6-8-13/h12-13H,3-11H2,1-2H3
InChIKeyQRKJLJBBTZSHKQ-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.64
Rot. Bonds6

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

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone (PubChem CID 115802561) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
PubChem CID115802561
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCCC1
InChIInChI=1S/C16H26ClN3O/c1-19(2)9-10-20-16(14(17)12-18-20)15(21)11-13-7-5-3-4-6-8-13/h12-13H,3-11H2,1-2H3
InChIKeyQRKJLJBBTZSHKQ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2-(oxan-2-yl)ethanone
CID 114642354
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
(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
(1-aminocyclobutyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670583
[4-(aminomethyl)cyclohexyl]-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670290
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone (CID 115802561) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone is CN(C)CCn1ncc(Cl)c1C(=O)CC1CCCCCC1.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone?
The InChIKey is QRKJLJBBTZSHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-19(2)9-10-20-16(14(17)12-18-20)15(21)11-13-7-5-3-4-6-8-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone has a molecular weight of 311.86 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone is sourced from PubChem (CID 115802561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).