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

C13H11BrN2O — CID 3541775

IUPAC3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(-c3ccc(Br)cc3)c21
InChIInChI=1S/C13H11BrN2O/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)
InChIKeyGVPRRKLMXWKWGW-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.36
Rot. Bonds1

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

3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one (PubChem CID 3541775) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one
PubChem CID3541775
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one
SMILESO=C1CCCc2[nH]nc(-c3ccc(Br)cc3)c21
InChIInChI=1S/C13H11BrN2O/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)
InChIKeyGVPRRKLMXWKWGW-UHFFFAOYSA-N
XLogP3.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one (CID 3541775) is 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one is O=C1CCCc2[nH]nc(-c3ccc(Br)cc3)c21.
What is the InChIKey of 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one?
The InChIKey is GVPRRKLMXWKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/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-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one?
3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one has a molecular weight of 291.15 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 3541775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).