1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone

C13H18ClN3O — CID 116585044

IUPAC1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2C=CC(N)C2)c1Cl
InChIInChI=1S/C13H18ClN3O/c1-3-10-13(14)11(17(2)16-10)7-12(18)8-4-5-9(15)6-8/h4-5,8-9H,3,6-7,15H2,1-2H3
InChIKeySQPQVXYVECJIOY-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.65
Rot. Bonds4

About 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116585044) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116585044
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2C=CC(N)C2)c1Cl
InChIInChI=1S/C13H18ClN3O/c1-3-10-13(14)11(17(2)16-10)7-12(18)8-4-5-9(15)6-8/h4-5,8-9H,3,6-7,15H2,1-2H3
InChIKeySQPQVXYVECJIOY-UHFFFAOYSA-N
XLogP1.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminocyclopentyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580338
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344891
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
CID 114980481
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580904
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114980456
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103344

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116585044) is 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)C2C=CC(N)C2)c1Cl.
What is the InChIKey of 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is SQPQVXYVECJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-3-10-13(14)11(17(2)16-10)7-12(18)8-4-5-9(15)6-8/h4-5,8-9H,3,6-7,15H2,1-2H3.
What are the key properties of 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 267.76 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclopent-2-en-1-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116585044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).