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

C16H17FN2O2 — CID 79044658

IUPAC1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1cc(F)cc(-n2nc(C(=O)O)c3c2CCC(C)C3)c1
InChIInChI=1S/C16H17FN2O2/c1-9-3-4-14-13(7-9)15(16(20)21)18-19(14)12-6-10(2)5-11(17)8-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyOISQJSGYDLTCMF-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.14
Rot. Bonds2

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

1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 79044658) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID79044658
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1cc(F)cc(-n2nc(C(=O)O)c3c2CCC(C)C3)c1
InChIInChI=1S/C16H17FN2O2/c1-9-3-4-14-13(7-9)15(16(20)21)18-19(14)12-6-10(2)5-11(17)8-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyOISQJSGYDLTCMF-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
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
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
1,10,10-Trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.0^{2,6}]deca-2(6),4-diene-5-carboxylic acid
CID 2770869
5-(3,5-dimethyl-1H-pyrazol-1-yl)isophthalic acid
CID 976376
5-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477252
1-(4-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750183
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 79044658) is 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1cc(F)cc(-n2nc(C(=O)O)c3c2CCC(C)C3)c1.
What is the InChIKey of 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is OISQJSGYDLTCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-9-3-4-14-13(7-9)15(16(20)21)18-19(14)12-6-10(2)5-11(17)8-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 79044658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).