[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C23H29N4O2+ — CID 9050268

IUPAC[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](C)CC(=O)NC(C)C)cc1
InChIInChI=1S/C23H28N4O2/c1-17(2)24-22(28)16-26(3)14-19-15-27(20-8-6-5-7-9-20)25-23(19)18-10-12-21(29-4)13-11-18/h5-13,15,17H,14,16H2,1-4H3,(H,24,28)/p+1
InChIKeyXVQAFDDKTJJIPP-UHFFFAOYSA-O
MW393.51 g/mol
LogP2.09
Rot. Bonds8

About [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9050268) has the molecular formula C23H29N4O2+ and a molecular weight of 393.51 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9050268
Molecular FormulaC23H29N4O2+
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](C)CC(=O)NC(C)C)cc1
InChIInChI=1S/C23H28N4O2/c1-17(2)24-22(28)16-26(3)14-19-15-27(20-8-6-5-7-9-20)25-23(19)18-10-12-21(29-4)13-11-18/h5-13,15,17H,14,16H2,1-4H3,(H,24,28)/p+1
InChIKeyXVQAFDDKTJJIPP-UHFFFAOYSA-O
XLogP2.09
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium with MolForge

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
(1,3-diphenylpyrazol-4-yl)methyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 8914987
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 9128848
N-ethyl-2-[ethyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]acetamide
CID 9433463
N-ethyl-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazine-1-carboxamide
CID 78818674
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
1-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 18227355
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9050268) is [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](C)CC(=O)NC(C)C)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is XVQAFDDKTJJIPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2/c1-17(2)24-22(28)16-26(3)14-19-15-27(20-8-6-5-7-9-20)25-23(19)18-10-12-21(29-4)13-11-18/h5-13,15,17H,14,16H2,1-4H3,(H,24,28)/p+1.
What are the key properties of [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 393.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9050268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).