1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

C14H20ClN3O — CID 116580783

IUPAC1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C14H20ClN3O/c1-7-10(14(15)18(2)17-7)6-11(19)12-8-3-4-9(5-8)13(12)16/h8-9,12-13H,3-6,16H2,1-2H3
InChIKeyMVLBRXGWIKPEQW-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.87
Rot. Bonds3

About 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 116580783) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID116580783
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C14H20ClN3O/c1-7-10(14(15)18(2)17-7)6-11(19)12-8-3-4-9(5-8)13(12)16/h8-9,12-13H,3-6,16H2,1-2H3
InChIKeyMVLBRXGWIKPEQW-UHFFFAOYSA-N
XLogP1.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (CID 116580783) is 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(Cl)c1CC(=O)C1C2CCC(C2)C1N.
What is the InChIKey of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is MVLBRXGWIKPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-7-10(14(15)18(2)17-7)6-11(19)12-8-3-4-9(5-8)13(12)16/h8-9,12-13H,3-6,16H2,1-2H3.
What are the key properties of 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 281.79 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 116580783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).