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

C23H29N4O2+ — CID 9436693

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccccc1CNC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H28N4O2/c1-17-21(18(2)27(25-17)20-11-6-5-7-12-20)15-26(3)16-23(28)24-14-19-10-8-9-13-22(19)29-4/h5-13H,14-16H2,1-4H3,(H,24,28)/p+1
InChIKeyLQGMCZORKUNRSD-UHFFFAOYSA-O
MW393.51 g/mol
LogP1.83
Rot. Bonds8

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

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (PubChem CID 9436693) has the molecular formula C23H29N4O2+ and a molecular weight of 393.51 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
PubChem CID9436693
Molecular FormulaC23H29N4O2+
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccccc1CNC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H28N4O2/c1-17-21(18(2)27(25-17)20-11-6-5-7-12-20)15-26(3)16-23(28)24-14-19-10-8-9-13-22(19)29-4/h5-13H,14-16H2,1-4H3,(H,24,28)/p+1
InChIKeyLQGMCZORKUNRSD-UHFFFAOYSA-O
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8749978
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217550
(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-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11932706
(4-fluorophenyl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9251927
[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
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143283
N-[(2-methoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24574499
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (CID 9436693) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is COc1ccccc1CNC(=O)C[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is LQGMCZORKUNRSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2/c1-17-21(18(2)27(25-17)20-11-6-5-7-12-20)15-26(3)16-23(28)24-14-19-10-8-9-13-22(19)29-4/h5-13H,14-16H2,1-4H3,(H,24,28)/p+1.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 393.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9436693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).