2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid

C19H22N2O3 — CID 110458551

IUPAC2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nn(CC(=O)O)c3c2C(=O)CCC3)cc1
InChIInChI=1S/C19H22N2O3/c1-19(2,3)13-9-7-12(8-10-13)18-17-14(5-4-6-15(17)22)21(20-18)11-16(23)24/h7-10H,4-6,11H2,1-3H3,(H,23,24)
InChIKeyYRQPZTLTIKJQOD-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.45
Rot. Bonds3

About 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid

2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid (PubChem CID 110458551) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid
PubChem CID110458551
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nn(CC(=O)O)c3c2C(=O)CCC3)cc1
InChIInChI=1S/C19H22N2O3/c1-19(2,3)13-9-7-12(8-10-13)18-17-14(5-4-6-15(17)22)21(20-18)11-16(23)24/h7-10H,4-6,11H2,1-3H3,(H,23,24)
InChIKeyYRQPZTLTIKJQOD-UHFFFAOYSA-N
XLogP3.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid (CID 110458551) is 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid is CC(C)(C)c1ccc(-c2nn(CC(=O)O)c3c2C(=O)CCC3)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid?
The InChIKey is YRQPZTLTIKJQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,3)13-9-7-12(8-10-13)18-17-14(5-4-6-15(17)22)21(20-18)11-16(23)24/h7-10H,4-6,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid?
2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid is sourced from PubChem (CID 110458551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).