1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol

C23H19F5N2O4 — CID 170431846

IUPAC1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
SMILESC[C@@H](Oc1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H19F5N2O4/c1-12(13-8-9-18-19(10-13)34-23(27,28)33-18)32-15-5-2-4-14(11-15)30-20-16(6-3-7-17(20)31)21(29-30)22(24,25)26/h2,4-5,8-12,17,31H,3,6-7H2,1H3/t12-,17?/m1/s1
InChIKeyARWQELQQYZVKSE-MTATWXBHSA-N
MW482.41 g/mol
LogP5.72
Rot. Bonds4

About 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol

1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol (PubChem CID 170431846) has the molecular formula C23H19F5N2O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol.

Molecular Properties

Compound Name1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
PubChem CID170431846
Molecular FormulaC23H19F5N2O4
Molecular Weight482.41 g/mol
Exact Mass482.13
IUPAC Name1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
SMILESC[C@@H](Oc1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H19F5N2O4/c1-12(13-8-9-18-19(10-13)34-23(27,28)33-18)32-15-5-2-4-14(11-15)30-20-16(6-3-7-17(20)31)21(29-30)22(24,25)26/h2,4-5,8-12,17,31H,3,6-7H2,1H3/t12-,17?/m1/s1
InChIKeyARWQELQQYZVKSE-MTATWXBHSA-N
XLogP5.72
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
CID 170431754
methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate
CID 176896018
3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 170431585
4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid
CID 170619640
4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid
CID 170619596
4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 142428844
4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid
CID 170619613
3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide
CID 155317010
ethyl 3-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 142428785
ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 142428849
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 155051146
ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
CID 149447997

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The IUPAC name of 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol (CID 170431846) is 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol.
What is the SMILES notation for 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The canonical SMILES for 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol is C[C@@H](Oc1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The InChIKey is ARWQELQQYZVKSE-MTATWXBHSA-N. The full InChI is InChI=1S/C23H19F5N2O4/c1-12(13-8-9-18-19(10-13)34-23(27,28)33-18)32-15-5-2-4-14(11-15)30-20-16(6-3-7-17(20)31)21(29-30)22(24,25)26/h2,4-5,8-12,17,31H,3,6-7H2,1H3/t12-,17?/m1/s1.
What are the key properties of 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol has a molecular weight of 482.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol is sourced from PubChem (CID 170431846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).