2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C17H22N2O2 — CID 91136956

IUPAC2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESC=CC(=Cn1ncc2c1CCCC2CC(=O)O)CC=CC
InChIInChI=1S/C17H22N2O2/c1-3-5-7-13(4-2)12-19-16-9-6-8-14(10-17(20)21)15(16)11-18-19/h3-5,11-12,14H,2,6-10H2,1H3,(H,20,21)
InChIKeyFGQIUJQGSQNFCB-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.77
Rot. Bonds6

About 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 91136956) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID91136956
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESC=CC(=Cn1ncc2c1CCCC2CC(=O)O)CC=CC
InChIInChI=1S/C17H22N2O2/c1-3-5-7-13(4-2)12-19-16-9-6-8-14(10-17(20)21)15(16)11-18-19/h3-5,11-12,14H,2,6-10H2,1H3,(H,20,21)
InChIKeyFGQIUJQGSQNFCB-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 77230337
1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 82409133
1-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 83414588
4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-6-carboxylic acid
CID 83815902
2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid
CID 83906436
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
3-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-6-yl)propanoic acid
CID 82395372
1-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxylicacid
CID 83414589
2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylic acid
CID 83875405

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 91136956) is 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is C=CC(=Cn1ncc2c1CCCC2CC(=O)O)CC=CC.
What is the InChIKey of 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is FGQIUJQGSQNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-5-7-13(4-2)12-19-16-9-6-8-14(10-17(20)21)15(16)11-18-19/h3-5,11-12,14H,2,6-10H2,1H3,(H,20,21).
What are the key properties of 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 286.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethenylhexa-1,4-dienyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 91136956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).