3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one

C13H11ClN2O — CID 712794

IUPAC3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7H,1-3H2,(H,15,16)
InChIKeyXIQOPLQYUOYTEB-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.25
Rot. Bonds1

About 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one

3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one (PubChem CID 712794) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one
PubChem CID712794
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7H,1-3H2,(H,15,16)
InChIKeyXIQOPLQYUOYTEB-UHFFFAOYSA-N
XLogP3.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one (CID 712794) is 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one is O=C1CCCc2[nH]nc(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The InChIKey is XIQOPLQYUOYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7H,1-3H2,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one?
3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one has a molecular weight of 246.70 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 712794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).