1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C15H15FN2O2 — CID 16775744

IUPAC1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1F
InChIInChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyKQCAUOYAAHUCJZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 16775744) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID16775744
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1F
InChIInChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyKQCAUOYAAHUCJZ-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Mfubinac
CID 58124744
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 16775744) is 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is KQCAUOYAAHUCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 16775744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).