1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

C21H18N4O2 — CID 16584409

IUPAC1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)CC(c1ccccc1O)C2
InChIInChI=1S/C21H18N4O2/c1-12-20-17(10-13(11-19(20)27)14-6-2-5-9-18(14)26)25(24-12)21-22-15-7-3-4-8-16(15)23-21/h2-9,13,26H,10-11H2,1H3,(H,22,23)
InChIKeyGDKAHIKPOCNYKL-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.68
Rot. Bonds2

About 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 16584409) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID16584409
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)CC(c1ccccc1O)C2
InChIInChI=1S/C21H18N4O2/c1-12-20-17(10-13(11-19(20)27)14-6-2-5-9-18(14)26)25(24-12)21-22-15-7-3-4-8-16(15)23-21/h2-9,13,26H,10-11H2,1H3,(H,22,23)
InChIKeyGDKAHIKPOCNYKL-UHFFFAOYSA-N
XLogP3.68
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (CID 16584409) is 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)CC(c1ccccc1O)C2.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is GDKAHIKPOCNYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-20-17(10-13(11-19(20)27)14-6-2-5-9-18(14)26)25(24-12)21-22-15-7-3-4-8-16(15)23-21/h2-9,13,26H,10-11H2,1H3,(H,22,23).
What are the key properties of 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-6-(2-hydroxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16584409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).