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

C16H17N5O — CID 15312118

IUPAC3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3nc4ccccc4[nH]3)c2N)C1
InChIInChI=1S/C16H17N5O/c1-16(2)7-11-13(12(22)8-16)14(17)21(20-11)15-18-9-5-3-4-6-10(9)19-15/h3-6H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyPFPOGMVNVBXFEF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.49
Rot. Bonds1

About 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 15312118) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID15312118
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3nc4ccccc4[nH]3)c2N)C1
InChIInChI=1S/C16H17N5O/c1-16(2)7-11-13(12(22)8-16)14(17)21(20-11)15-18-9-5-3-4-6-10(9)19-15/h3-6H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyPFPOGMVNVBXFEF-UHFFFAOYSA-N
XLogP2.49
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 15312118) is 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3nc4ccccc4[nH]3)c2N)C1.
What is the InChIKey of 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is PFPOGMVNVBXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-16(2)7-11-13(12(22)8-16)14(17)21(20-11)15-18-9-5-3-4-6-10(9)19-15/h3-6H,7-8,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 295.35 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1H-benzimidazol-2-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 15312118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).