[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium

C20H28N4O+2 — CID 9453443

IUPAC[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH2+]C[C@@H](c1ccco1)[NH+](C)C
InChIInChI=1S/C20H26N4O/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/p+2/t19-/m0/s1
InChIKeyXWQIFCAPIJRATN-IBGZPJMESA-P
MW340.47 g/mol
LogP1.03
Rot. Bonds7

About [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 9453443) has the molecular formula C20H28N4O+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID9453443
Molecular FormulaC20H28N4O+2
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH2+]C[C@@H](c1ccco1)[NH+](C)C
InChIInChI=1S/C20H26N4O/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/p+2/t19-/m0/s1
InChIKeyXWQIFCAPIJRATN-IBGZPJMESA-P
XLogP1.03
TPSA52.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium with MolForge

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide
CID 56891070
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 9034424
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008544
[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]azanium
CID 9453965
[(1R)-2-azaniumyl-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7063233
N-benzyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 37428862
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938546
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 9453443) is [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium is Cc1nn(-c2ccccc2)c(C)c1C[NH2+]C[C@@H](c1ccco1)[NH+](C)C.
What is the InChIKey of [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is XWQIFCAPIJRATN-IBGZPJMESA-P. The full InChI is InChI=1S/C20H26N4O/c1-15-18(16(2)24(22-15)17-9-6-5-7-10-17)13-21-14-19(23(3)4)20-11-8-12-25-20/h5-12,19,21H,13-14H2,1-4H3/p+2/t19-/m0/s1.
What are the key properties of [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 340.47 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 9453443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).