4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol

C13H12ClFN2O — CID 18981048

IUPAC4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol
SMILESOc1ccc(-n2nc3c(c2Cl)CCCC3)c(F)c1
InChIInChI=1S/C13H12ClFN2O/c14-13-9-3-1-2-4-11(9)16-17(13)12-6-5-8(18)7-10(12)15/h5-7,18H,1-4H2
InChIKeyKNIWSQCSROEUEO-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.25
Rot. Bonds1

About 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol

4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol (PubChem CID 18981048) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol.

Molecular Properties

Compound Name4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol
PubChem CID18981048
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol
SMILESOc1ccc(-n2nc3c(c2Cl)CCCC3)c(F)c1
InChIInChI=1S/C13H12ClFN2O/c14-13-9-3-1-2-4-11(9)16-17(13)12-6-5-8(18)7-10(12)15/h5-7,18H,1-4H2
InChIKeyKNIWSQCSROEUEO-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol?
The IUPAC name of 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol (CID 18981048) is 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol.
What is the SMILES notation for 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol?
The canonical SMILES for 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol is Oc1ccc(-n2nc3c(c2Cl)CCCC3)c(F)c1.
What is the InChIKey of 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol?
The InChIKey is KNIWSQCSROEUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c14-13-9-3-1-2-4-11(9)16-17(13)12-6-5-8(18)7-10(12)15/h5-7,18H,1-4H2.
What are the key properties of 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol?
4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol has a molecular weight of 266.70 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-3-fluorophenol is sourced from PubChem (CID 18981048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).