(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium

C24H31N4O+ — CID 9436851

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
SMILESCCc1cccc(C)c1NC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C24H30N4O/c1-6-20-12-10-11-17(2)24(20)25-23(29)16-27(5)15-22-18(3)26-28(19(22)4)21-13-8-7-9-14-21/h7-14H,6,15-16H2,1-5H3,(H,25,29)/p+1
InChIKeySLUMSJMPUQIESG-UHFFFAOYSA-O
MW391.54 g/mol
LogP3.01
Rot. Bonds7

About (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9436851) has the molecular formula C24H31N4O+ and a molecular weight of 391.54 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID9436851
Molecular FormulaC24H31N4O+
Molecular Weight391.54 g/mol
Exact Mass391.25
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
SMILESCCc1cccc(C)c1NC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C24H30N4O/c1-6-20-12-10-11-17(2)24(20)25-23(29)16-27(5)15-22-18(3)26-28(19(22)4)21-13-8-7-9-14-21/h7-14H,6,15-16H2,1-5H3,(H,25,29)/p+1
InChIKeySLUMSJMPUQIESG-UHFFFAOYSA-O
XLogP3.01
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436771
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8749978
[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436761
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9206029
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11932706
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2656735
N-(2,6-dimethylphenyl)-2-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 31785045
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8538817
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 27760714

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium (CID 9436851) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium is CCc1cccc(C)c1NC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is SLUMSJMPUQIESG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O/c1-6-20-12-10-11-17(2)24(20)25-23(29)16-27(5)15-22-18(3)26-28(19(22)4)21-13-8-7-9-14-21/h7-14H,6,15-16H2,1-5H3,(H,25,29)/p+1.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 391.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9436851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).