2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid

C20H26N2O2 — CID 82591381

IUPAC2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
SMILESCC(C)(C)c1nn(Cc2ccccc2)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C20H26N2O2/c1-20(2,3)19-18-15(12-17(23)24)10-7-11-16(18)22(21-19)13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,23,24)
InChIKeyDBCUYRDCHLFODC-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.12
Rot. Bonds4

About 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid

2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid (PubChem CID 82591381) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
PubChem CID82591381
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
SMILESCC(C)(C)c1nn(Cc2ccccc2)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C20H26N2O2/c1-20(2,3)19-18-15(12-17(23)24)10-7-11-16(18)22(21-19)13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,23,24)
InChIKeyDBCUYRDCHLFODC-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591421
2-[3-ethyl-1-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591417
3-(4-amino-3-tert-butyl-4,5,6,7-tetrahydroindazol-1-yl)propanoic acid
CID 82592268
2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
2-[1-(2-hydroxyethyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591287
2-[1-(3-chlorophenyl)-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591582
4-amino-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592437
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
CID 58460185
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591315
4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592356

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid (CID 82591381) is 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid is CC(C)(C)c1nn(Cc2ccccc2)c2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The InChIKey is DBCUYRDCHLFODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-20(2,3)19-18-15(12-17(23)24)10-7-11-16(18)22(21-19)13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,23,24).
What are the key properties of 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid has a molecular weight of 326.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid is sourced from PubChem (CID 82591381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).