[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone

C22H17N5O3 — CID 158491317

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc6c(cc5C4)OCO6)c3N)cc2[nH]1
InChIInChI=1S/C22H17N5O3/c1-11-25-17-3-2-15(8-18(17)26-11)27-22(23)16(9-24-27)21(28)14-4-12-6-19-20(30-10-29-19)7-13(12)5-14/h2-4,6-9H,5,10,23H2,1H3,(H,25,26)
InChIKeyHISPSEZDBRJJOE-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.19
Rot. Bonds3

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone (PubChem CID 158491317) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone
PubChem CID158491317
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc6c(cc5C4)OCO6)c3N)cc2[nH]1
InChIInChI=1S/C22H17N5O3/c1-11-25-17-3-2-15(8-18(17)26-11)27-22(23)16(9-24-27)21(28)14-4-12-6-19-20(30-10-29-19)7-13(12)5-14/h2-4,6-9H,5,10,23H2,1H3,(H,25,26)
InChIKeyHISPSEZDBRJJOE-UHFFFAOYSA-N
XLogP3.19
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 88977898
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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone (CID 158491317) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone is Cc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc6c(cc5C4)OCO6)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone?
The InChIKey is HISPSEZDBRJJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-11-25-17-3-2-15(8-18(17)26-11)27-22(23)16(9-24-27)21(28)14-4-12-6-19-20(30-10-29-19)7-13(12)5-14/h2-4,6-9H,5,10,23H2,1H3,(H,25,26).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone has a molecular weight of 399.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone is sourced from PubChem (CID 158491317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).