benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium

C21H26N3O+ — CID 7445102

IUPACbenzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H25N3O/c1-4-23(15-18-11-7-5-8-12-18)16-20-17(2)22(3)24(21(20)25)19-13-9-6-10-14-19/h5-14H,4,15-16H2,1-3H3/p+1
InChIKeyKCPKKORJEREDMF-UHFFFAOYSA-O
MW336.46 g/mol
LogP2.09
Rot. Bonds6

About benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium

benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium (PubChem CID 7445102) has the molecular formula C21H26N3O+ and a molecular weight of 336.46 g/mol. Its IUPAC name is benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium.

Molecular Properties

Compound Namebenzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
PubChem CID7445102
Molecular FormulaC21H26N3O+
Molecular Weight336.46 g/mol
Exact Mass336.21
IUPAC Namebenzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H25N3O/c1-4-23(15-18-11-7-5-8-12-18)16-20-17(2)22(3)24(21(20)25)19-13-9-6-10-14-19/h5-14H,4,15-16H2,1-3H3/p+1
InChIKeyKCPKKORJEREDMF-UHFFFAOYSA-O
XLogP2.09
TPSA31.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
1,5-dimethyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 743351
1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
CID 6933369
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 91302146
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
CID 175754430
CID 175754430
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2108028

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium?
The IUPAC name of benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium (CID 7445102) is benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium.
What is the SMILES notation for benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium?
The canonical SMILES for benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium is CC[NH+](Cc1ccccc1)Cc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium?
The InChIKey is KCPKKORJEREDMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O/c1-4-23(15-18-11-7-5-8-12-18)16-20-17(2)22(3)24(21(20)25)19-13-9-6-10-14-19/h5-14H,4,15-16H2,1-3H3/p+1.
What are the key properties of benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium?
benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium has a molecular weight of 336.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium is sourced from PubChem (CID 7445102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).