1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C16H16N4O — CID 972660

IUPAC1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C16H16N4O/c1-16(2)7-13-10(14(21)8-16)9-17-20(13)15-18-11-5-3-4-6-12(11)19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeySAJOAGWJRBYQHA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.90
Rot. Bonds1

About 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one

1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 972660) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID972660
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C16H16N4O/c1-16(2)7-13-10(14(21)8-16)9-17-20(13)15-18-11-5-3-4-6-12(11)19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeySAJOAGWJRBYQHA-UHFFFAOYSA-N
XLogP2.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 972660) is 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SAJOAGWJRBYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-16(2)7-13-10(14(21)8-16)9-17-20(13)15-18-11-5-3-4-6-12(11)19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 280.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 972660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).