1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C14H15ClN4O — CID 121326169

IUPAC1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C14H15ClN4O/c1-8(20)18-6-11-4-10(18)7-19(11)14-3-9(15)2-13-12(14)5-16-17-13/h2-3,5,10-11H,4,6-7H2,1H3,(H,16,17)
InChIKeyWSQMWLYEFSCAHD-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.03
Rot. Bonds1

About 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 121326169) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID121326169
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C14H15ClN4O/c1-8(20)18-6-11-4-10(18)7-19(11)14-3-9(15)2-13-12(14)5-16-17-13/h2-3,5,10-11H,4,6-7H2,1H3,(H,16,17)
InChIKeyWSQMWLYEFSCAHD-UHFFFAOYSA-N
XLogP2.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 121326169) is 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2c1cc(Cl)cc2[nH]ncc12.
What is the InChIKey of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is WSQMWLYEFSCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-8(20)18-6-11-4-10(18)7-19(11)14-3-9(15)2-13-12(14)5-16-17-13/h2-3,5,10-11H,4,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 290.75 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 121326169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).