5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane

C23H23BrFN5O — CID 155576652

IUPAC5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
SMILESCCC.Cc1c2c(nn1C)C(c1ccc(Br)cc1F)N(c1ccc3nc[nH]c3c1)C2=O
InChIInChI=1S/C20H15BrFN5O.C3H8/c1-10-17-18(25-26(10)2)19(13-5-3-11(21)7-14(13)22)27(20(17)28)12-4-6-15-16(8-12)24-9-23-15;1-3-2/h3-9,19H,1-2H3,(H,23,24);3H2,1-2H3
InChIKeyZZGZWMWGRGPTIY-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.67
Rot. Bonds2

About 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane

5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane (PubChem CID 155576652) has the molecular formula C23H23BrFN5O and a molecular weight of 484.37 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
PubChem CID155576652
Molecular FormulaC23H23BrFN5O
Molecular Weight484.37 g/mol
Exact Mass483.11
IUPAC Name5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
SMILESCCC.Cc1c2c(nn1C)C(c1ccc(Br)cc1F)N(c1ccc3nc[nH]c3c1)C2=O
InChIInChI=1S/C20H15BrFN5O.C3H8/c1-10-17-18(25-26(10)2)19(13-5-3-11(21)7-14(13)22)27(20(17)28)12-4-6-15-16(8-12)24-9-23-15;1-3-2/h3-9,19H,1-2H3,(H,23,24);3H2,1-2H3
InChIKeyZZGZWMWGRGPTIY-UHFFFAOYSA-N
XLogP5.67
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane?
The IUPAC name of 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane (CID 155576652) is 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane.
What is the SMILES notation for 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane?
The canonical SMILES for 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane is CCC.Cc1c2c(nn1C)C(c1ccc(Br)cc1F)N(c1ccc3nc[nH]c3c1)C2=O.
What is the InChIKey of 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane?
The InChIKey is ZZGZWMWGRGPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O.C3H8/c1-10-17-18(25-26(10)2)19(13-5-3-11(21)7-14(13)22)27(20(17)28)12-4-6-15-16(8-12)24-9-23-15;1-3-2/h3-9,19H,1-2H3,(H,23,24);3H2,1-2H3.
What are the key properties of 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane?
5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane has a molecular weight of 484.37 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane is sourced from PubChem (CID 155576652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).