3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium

C23H28N4O+2 — CID 8024834

IUPAC3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+]Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C23H26N4O/c1-26(2)14-8-13-24-16-19-17-27(20-10-4-3-5-11-20)25-23(19)22-15-18-9-6-7-12-21(18)28-22/h3-7,9-12,15,17,24H,8,13-14,16H2,1-2H3/p+2
InChIKeyHMAVCDJMIVNSAW-UHFFFAOYSA-P
MW376.50 g/mol
LogP1.88
Rot. Bonds8

About 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium

3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium (PubChem CID 8024834) has the molecular formula C23H28N4O+2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium
PubChem CID8024834
Molecular FormulaC23H28N4O+2
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+]Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C23H26N4O/c1-26(2)14-8-13-24-16-19-17-27(20-10-4-3-5-11-20)25-23(19)22-15-18-9-6-7-12-21(18)28-22/h3-7,9-12,15,17,24H,8,13-14,16H2,1-2H3/p+2
InChIKeyHMAVCDJMIVNSAW-UHFFFAOYSA-P
XLogP1.88
TPSA52.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylamino]propan-2-ol
CID 94871645
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylamino]benzenesulfonamide
CID 100708342
N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800105
[4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]morpholin-2-yl]methanamine;hydrochloride
CID 120844475
(Z)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014474
(2R)-1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]propan-2-ol
CID 94801143
N-(4-acetylphenyl)-3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 2140158
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 2371856
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
(E)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-morpholin-4-ylmethanimine
CID 6902900
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium (CID 8024834) is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium is C[NH+](C)CCC[NH2+]Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium?
The InChIKey is HMAVCDJMIVNSAW-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H26N4O/c1-26(2)14-8-13-24-16-19-17-27(20-10-4-3-5-11-20)25-23(19)22-15-18-9-6-7-12-21(18)28-22/h3-7,9-12,15,17,24H,8,13-14,16H2,1-2H3/p+2.
What are the key properties of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium?
3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium has a molecular weight of 376.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylazaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 8024834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).