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

C12H18ClN3O — CID 114641756

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CC1
InChIInChI=1S/C12H18ClN3O/c1-15(2)5-6-16-12(10(13)8-14-16)11(17)7-9-3-4-9/h8-9H,3-7H2,1-2H3
InChIKeyYNHSMIXZIHWDGJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.08
Rot. Bonds6

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

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone (PubChem CID 114641756) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
PubChem CID114641756
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC1CC1
InChIInChI=1S/C12H18ClN3O/c1-15(2)5-6-16-12(10(13)8-14-16)11(17)7-9-3-4-9/h8-9H,3-7H2,1-2H3
InChIKeyYNHSMIXZIHWDGJ-UHFFFAOYSA-N
XLogP2.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-piperidin-3-ylethanone
CID 114668929
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
CID 114642354
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640692
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[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
(2-aminocyclohexyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669674
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
(1-aminocyclobutyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670583

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone (CID 114641756) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone is CN(C)CCn1ncc(Cl)c1C(=O)CC1CC1.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone?
The InChIKey is YNHSMIXZIHWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-15(2)5-6-16-12(10(13)8-14-16)11(17)7-9-3-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone has a molecular weight of 255.75 g/mol, XLogP of 2.08, 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-cyclopropylethanone is sourced from PubChem (CID 114641756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).