5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol

C21H22ClF3N2O2 — CID 69412992

IUPAC5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol
SMILESCc1cc(Cl)ccc1Cn1nc(CCCCCO)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H22ClF3N2O2/c1-14-11-16(22)7-6-15(14)13-27-20-12-17(29-21(23,24)25)8-9-18(20)19(26-27)5-3-2-4-10-28/h6-9,11-12,28H,2-5,10,13H2,1H3
InChIKeyRYQIVPPIEODLLH-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.65
Rot. Bonds8

About 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol

5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol (PubChem CID 69412992) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol
PubChem CID69412992
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol
SMILESCc1cc(Cl)ccc1Cn1nc(CCCCCO)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H22ClF3N2O2/c1-14-11-16(22)7-6-15(14)13-27-20-12-17(29-21(23,24)25)8-9-18(20)19(26-27)5-3-2-4-10-28/h6-9,11-12,28H,2-5,10,13H2,1H3
InChIKeyRYQIVPPIEODLLH-UHFFFAOYSA-N
XLogP5.65
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol?
The IUPAC name of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol (CID 69412992) is 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol.
What is the SMILES notation for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol?
The canonical SMILES for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol is Cc1cc(Cl)ccc1Cn1nc(CCCCCO)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol?
The InChIKey is RYQIVPPIEODLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-14-11-16(22)7-6-15(14)13-27-20-12-17(29-21(23,24)25)8-9-18(20)19(26-27)5-3-2-4-10-28/h6-9,11-12,28H,2-5,10,13H2,1H3.
What are the key properties of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol?
5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol has a molecular weight of 426.87 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol is sourced from PubChem (CID 69412992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).