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

C16H18N2O3 — CID 115058217

IUPAC1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCOc1ccc(-n2nc(C)c3c2C(C(=O)O)CCC3)cc1
InChIInChI=1S/C16H18N2O3/c1-10-13-4-3-5-14(16(19)20)15(13)18(17-10)11-6-8-12(21-2)9-7-11/h6-9,14H,3-5H2,1-2H3,(H,19,20)
InChIKeyNOGDNKUFHFDPFN-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (PubChem CID 115058217) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
PubChem CID115058217
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCOc1ccc(-n2nc(C)c3c2C(C(=O)O)CCC3)cc1
InChIInChI=1S/C16H18N2O3/c1-10-13-4-3-5-14(16(19)20)15(13)18(17-10)11-6-8-12(21-2)9-7-11/h6-9,14H,3-5H2,1-2H3,(H,19,20)
InChIKeyNOGDNKUFHFDPFN-UHFFFAOYSA-N
XLogP2.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (CID 115058217) is 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is COc1ccc(-n2nc(C)c3c2C(C(=O)O)CCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The InChIKey is NOGDNKUFHFDPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-13-4-3-5-14(16(19)20)15(13)18(17-10)11-6-8-12(21-2)9-7-11/h6-9,14H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is sourced from PubChem (CID 115058217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).