1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one

C19H22N2O2 — CID 788456

IUPAC1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
SMILESCCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H22N2O2/c1-4-8-14-17-15(11-19(2,3)12-16(17)22)21(20-14)18(23)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyRMYXFRCJEAPNDU-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.68
Rot. Bonds3

About 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one

1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one (PubChem CID 788456) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
PubChem CID788456
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
SMILESCCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H22N2O2/c1-4-8-14-17-15(11-19(2,3)12-16(17)22)21(20-14)18(23)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyRMYXFRCJEAPNDU-UHFFFAOYSA-N
XLogP3.68
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one (CID 788456) is 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one is CCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one?
The InChIKey is RMYXFRCJEAPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-4-8-14-17-15(11-19(2,3)12-16(17)22)21(20-14)18(23)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3.
What are the key properties of 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one?
1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one has a molecular weight of 310.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 788456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).