2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid

C11H14F2N2O3 — CID 71186753

IUPAC2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid
SMILESCC1(O)CCCc2c(C(F)F)nn(CC(=O)O)c21
InChIInChI=1S/C11H14F2N2O3/c1-11(18)4-2-3-6-8(10(12)13)14-15(9(6)11)5-7(16)17/h10,18H,2-5H2,1H3,(H,16,17)
InChIKeyHKNRCPQLZUNLLI-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.45
Rot. Bonds3

About 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid

2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid (PubChem CID 71186753) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid
PubChem CID71186753
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid
SMILESCC1(O)CCCc2c(C(F)F)nn(CC(=O)O)c21
InChIInChI=1S/C11H14F2N2O3/c1-11(18)4-2-3-6-8(10(12)13)14-15(9(6)11)5-7(16)17/h10,18H,2-5H2,1H3,(H,16,17)
InChIKeyHKNRCPQLZUNLLI-UHFFFAOYSA-N
XLogP1.45
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethyl-6,6-difluoro-4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid
CID 58559026
2-[7-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 71186835
3-(Difluoromethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-ol
CID 71204372
3-(difluoromethyl)-7-methyl-1-propan-2-yl-5,6-dihydro-4H-indazol-7-ol
CID 71204663
ethyl 2-(3-(difluoromethyl)-7-hydroxy-7-methyl-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 86719855
1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one
CID 90162727
3-(Difluoromethyl)-1-methyl-4,5,6,7-tetrahydroindazol-7-ol
CID 90167577
1,7-dimethyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-ol
CID 90167982
3-(difluoromethyl)-1,7-dimethyl-5,6-dihydro-4H-indazol-7-ol
CID 90167985
1-ethyl-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-ol
CID 118357710
3-(difluoromethyl)-1-ethyl-7-methyl-5,6-dihydro-4H-indazol-7-ol
CID 118357711
3-(Difluoromethyl)-1-ethyl-4,5,6,7-tetrahydroindazol-7-ol
CID 118357791

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid (CID 71186753) is 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid is CC1(O)CCCc2c(C(F)F)nn(CC(=O)O)c21.
What is the InChIKey of 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid?
The InChIKey is HKNRCPQLZUNLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-11(18)4-2-3-6-8(10(12)13)14-15(9(6)11)5-7(16)17/h10,18H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid?
2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid has a molecular weight of 260.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetic acid is sourced from PubChem (CID 71186753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).