4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid

C17H18N2O3 — CID 783121

IUPAC4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O3/c1-10-15-13(8-17(2,3)9-14(15)20)19(18-10)12-6-4-11(5-7-12)16(21)22/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyZNDCVQAMRZVWBO-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.03
Rot. Bonds2

About 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid

4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid (PubChem CID 783121) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid
PubChem CID783121
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O3/c1-10-15-13(8-17(2,3)9-14(15)20)19(18-10)12-6-4-11(5-7-12)16(21)22/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyZNDCVQAMRZVWBO-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid?
The IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid (CID 783121) is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid?
The InChIKey is ZNDCVQAMRZVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-15-13(8-17(2,3)9-14(15)20)19(18-10)12-6-4-11(5-7-12)16(21)22/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid?
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoic acid is sourced from PubChem (CID 783121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).