1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol

C23H19N7O — CID 135857293

IUPAC1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3cncnc3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C23H19N7O/c1-30-21(23-27-18-6-15-8-24-9-16(15)7-19(18)28-23)22(31)20(29-30)14-4-2-13(3-5-14)17-10-25-12-26-11-17/h2-7,10-12,24,31H,8-9H2,1H3,(H,27,28)
InChIKeyGBJBKHTVFJSPEC-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.40
Rot. Bonds3

About 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol

1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol (PubChem CID 135857293) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol.

Molecular Properties

Compound Name1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
PubChem CID135857293
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3cncnc3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C23H19N7O/c1-30-21(23-27-18-6-15-8-24-9-16(15)7-19(18)28-23)22(31)20(29-30)14-4-2-13(3-5-14)17-10-25-12-26-11-17/h2-7,10-12,24,31H,8-9H2,1H3,(H,27,28)
InChIKeyGBJBKHTVFJSPEC-UHFFFAOYSA-N
XLogP3.40
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol?
The IUPAC name of 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol (CID 135857293) is 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol.
What is the SMILES notation for 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol?
The canonical SMILES for 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol is Cn1nc(-c2ccc(-c3cncnc3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol?
The InChIKey is GBJBKHTVFJSPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c1-30-21(23-27-18-6-15-8-24-9-16(15)7-19(18)28-23)22(31)20(29-30)14-4-2-13(3-5-14)17-10-25-12-26-11-17/h2-7,10-12,24,31H,8-9H2,1H3,(H,27,28).
What are the key properties of 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol?
1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol has a molecular weight of 409.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol is sourced from PubChem (CID 135857293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).