[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

C24H29N4O+ — CID 9206029

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 9206029) has the molecular formula C24H29N4O+ and a molecular weight of 389.52 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
• PubChem CID: 9206029
• Molecular Formula: C24H29N4O+
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.23
• IUPAC Name: [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H28N4O/c1-17-23(18(2)28(26-17)22-10-5-4-6-11-22)15-27(3)16-24(29)25-21-13-12-19-8-7-9-20(19)14-21/h4-6,10-14H,7-9,15-16H2,1-3H3,(H,25,29)/p+1
• InChIKey: SHAFQBDLECMSFV-UHFFFAOYSA-O
• XLogP: 2.63
• TPSA: 51.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?

The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (CID 9206029) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.

What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?

The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1ccc2c(c1)CCC2.

What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?

The InChIKey is SHAFQBDLECMSFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O/c1-17-23(18(2)28(26-17)22-10-5-4-6-11-22)15-27(3)16-24(29)25-21-13-12-19-8-7-9-20(19)14-21/h4-6,10-14H,7-9,15-16H2,1-3H3,(H,25,29)/p+1.

What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 389.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9206029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).