[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone

C25H25N5O2 — CID 160624986

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone
SMILESCCCCOc1ccc2c(c1)C=C(C(=O)c1cnn(-c3ccc4nc(C)[nH]c4c3)c1N)C2
InChIInChI=1S/C25H25N5O2/c1-3-4-9-32-20-7-5-16-10-18(11-17(16)12-20)24(31)21-14-27-30(25(21)26)19-6-8-22-23(13-19)29-15(2)28-22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,29)
InChIKeyRHEJOTSJVSUJMB-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.64
Rot. Bonds7

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone (PubChem CID 160624986) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone
PubChem CID160624986
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone
SMILESCCCCOc1ccc2c(c1)C=C(C(=O)c1cnn(-c3ccc4nc(C)[nH]c4c3)c1N)C2
InChIInChI=1S/C25H25N5O2/c1-3-4-9-32-20-7-5-16-10-18(11-17(16)12-20)24(31)21-14-27-30(25(21)26)19-6-8-22-23(13-19)29-15(2)28-22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,29)
InChIKeyRHEJOTSJVSUJMB-UHFFFAOYSA-N
XLogP4.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]methanone
CID 159988683
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone
CID 158491317
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-(3,3-difluoropiperidine-1-carbonyl)-1H-inden-2-yl]methanone
CID 147267246
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4-morpholin-4-yl-1H-inden-2-yl)methanone
CID 158528853
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,4-dipyridin-3-ylcyclopenta-1,3-dien-1-yl)methanone
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[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-quinolin-6-ylmethanone
CID 50939226
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(1-ethylpyrazol-4-yl)-1H-inden-2-yl]methanone
CID 159399332
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone
CID 50938732
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(3-fluorophenyl)-1H-indol-2-yl]methanone
CID 66556590
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 50939487
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone
CID 50939095
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4,5-dipyridin-3-yl-1H-pyrrol-2-yl)methanone
CID 50938963

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone (CID 160624986) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone is CCCCOc1ccc2c(c1)C=C(C(=O)c1cnn(-c3ccc4nc(C)[nH]c4c3)c1N)C2.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone?
The InChIKey is RHEJOTSJVSUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-3-4-9-32-20-7-5-16-10-18(11-17(16)12-20)24(31)21-14-27-30(25(21)26)19-6-8-22-23(13-19)29-15(2)28-22/h5-8,11-14H,3-4,9-10,26H2,1-2H3,(H,28,29).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone has a molecular weight of 427.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone is sourced from PubChem (CID 160624986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).