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

C21H23Cl2N4O+ — CID 9436771

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-14-17(15(2)27(25-14)16-8-5-4-6-9-16)12-26(3)13-20(28)24-19-11-7-10-18(22)21(19)23/h4-11H,12-13H2,1-3H3,(H,24,28)/p+1
InChIKeyHQYNHJOMHOLYLY-UHFFFAOYSA-O
MW418.35 g/mol
LogP3.45
Rot. Bonds6

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

[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 9436771) has the molecular formula C21H23Cl2N4O+ and a molecular weight of 418.35 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID9436771
Molecular FormulaC21H23Cl2N4O+
Molecular Weight418.35 g/mol
Exact Mass417.12
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-14-17(15(2)27(25-14)16-8-5-4-6-9-16)12-26(3)13-20(28)24-19-11-7-10-18(22)21(19)23/h4-11H,12-13H2,1-3H3,(H,24,28)/p+1
InChIKeyHQYNHJOMHOLYLY-UHFFFAOYSA-O
XLogP3.45
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium with MolForge

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
CID 9436851
(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
N-(3-chloro-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9403949
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
[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
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8538817
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
N-(2-chlorophenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9032028
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252010
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (CID 9436771) is [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is HQYNHJOMHOLYLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22Cl2N4O/c1-14-17(15(2)27(25-14)16-8-5-4-6-9-16)12-26(3)13-20(28)24-19-11-7-10-18(22)21(19)23/h4-11H,12-13H2,1-3H3,(H,24,28)/p+1.
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 418.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).