(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C21H24ClN4O2+ — CID 8538817

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C21H23ClN4O2/c1-15-19(21(22)26(24-15)17-9-5-4-6-10-17)13-25(2)14-20(27)23-16-8-7-11-18(12-16)28-3/h4-12H,13-14H2,1-3H3,(H,23,27)/p+1
InChIKeyBWGYAZSWWHCKQJ-UHFFFAOYSA-O
MW399.90 g/mol
LogP2.50
Rot. Bonds7

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8538817) has the molecular formula C21H24ClN4O2+ and a molecular weight of 399.90 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8538817
Molecular FormulaC21H24ClN4O2+
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C21H23ClN4O2/c1-15-19(21(22)26(24-15)17-9-5-4-6-10-17)13-25(2)14-20(27)23-16-8-7-11-18(12-16)28-3/h4-12H,13-14H2,1-3H3,(H,23,27)/p+1
InChIKeyBWGYAZSWWHCKQJ-UHFFFAOYSA-O
XLogP2.50
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
[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-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436771
(2,4-dichlorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9196917
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9206029
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965326
[(2S)-2-hydroxy-2-phenylethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9248212
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
CID 9436851

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8538817) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is COc1cccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2Cl)c1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BWGYAZSWWHCKQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN4O2/c1-15-19(21(22)26(24-15)17-9-5-4-6-10-17)13-25(2)14-20(27)23-16-8-7-11-18(12-16)28-3/h4-12H,13-14H2,1-3H3,(H,23,27)/p+1.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 399.90 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8538817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).