1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

C14H22BrN3O — CID 116568812

IUPAC1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1CCCC(N)C1
InChIInChI=1S/C14H22BrN3O/c1-3-18-12(14(15)9(2)17-18)8-13(19)10-5-4-6-11(16)7-10/h10-11H,3-8,16H2,1-2H3
InChIKeyJLFKEGDYBDPOHJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.60
Rot. Bonds4

About 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (PubChem CID 116568812) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
PubChem CID116568812
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1CCCC(N)C1
InChIInChI=1S/C14H22BrN3O/c1-3-18-12(14(15)9(2)17-18)8-13(19)10-5-4-6-11(16)7-10/h10-11H,3-8,16H2,1-2H3
InChIKeyJLFKEGDYBDPOHJ-UHFFFAOYSA-N
XLogP2.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (CID 116568812) is 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)C1CCCC(N)C1.
What is the InChIKey of 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The InChIKey is JLFKEGDYBDPOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-18-12(14(15)9(2)17-18)8-13(19)10-5-4-6-11(16)7-10/h10-11H,3-8,16H2,1-2H3.
What are the key properties of 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone has a molecular weight of 328.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116568812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).