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

C15H16N2O2 — CID 16776357

IUPAC1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
InChIKeyLWLMKQSNSUNIGG-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.76
Rot. Bonds2

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

1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 16776357) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID16776357
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
InChIKeyLWLMKQSNSUNIGG-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
CID 119351217
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119166353
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250
N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119638268
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119545856

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 16776357) is 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is LWLMKQSNSUNIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 16776357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).