1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

C20H20F2N2O4 — CID 71626996

IUPAC1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H20F2N2O4/c1-12(2)11-27-18-6-4-16(28-20(21)22)8-15(18)10-24-17-5-3-13(19(25)26)7-14(17)9-23-24/h3-9,12,20H,10-11H2,1-2H3,(H,25,26)
InChIKeyMBAYVRXSTOJVBJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.42
Rot. Bonds8

About 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626996) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626996
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H20F2N2O4/c1-12(2)11-27-18-6-4-16(28-20(21)22)8-15(18)10-24-17-5-3-13(19(25)26)7-14(17)9-23-24/h3-9,12,20H,10-11H2,1-2H3,(H,25,26)
InChIKeyMBAYVRXSTOJVBJ-UHFFFAOYSA-N
XLogP4.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (CID 71626996) is 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is CC(C)COc1ccc(OC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is MBAYVRXSTOJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-12(2)11-27-18-6-4-16(28-20(21)22)8-15(18)10-24-17-5-3-13(19(25)26)7-14(17)9-23-24/h3-9,12,20H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).