[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C19H33N5O — CID 120939808

About [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120939808) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
• PubChem CID: 120939808
• Molecular Formula: C19H33N5O
• Molecular Weight: 347.51 g/mol
• Exact Mass: 347.27
• IUPAC Name: [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
• SMILES: Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(CCC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C19H33N5O/c1-19(2,3)5-6-23-7-9-24(10-8-23)18(25)17-13-20-12-16(17)15-11-21-22(4)14-15/h11,14,16-17,20H,5-10,12-13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: DMZOTVRJOMKMCU-SJORKVTESA-N
• XLogP: 1.30
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.51
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?

The IUPAC name of [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120939808) is [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

What is the SMILES notation for [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?

The canonical SMILES for [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(CCC(C)(C)C)CC2)cn1.

What is the InChIKey of [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?

The InChIKey is DMZOTVRJOMKMCU-SJORKVTESA-N. The full InChI is InChI=1S/C19H33N5O/c1-19(2,3)5-6-23-7-9-24(10-8-23)18(25)17-13-20-12-16(17)15-11-21-22(4)14-15/h11,14,16-17,20H,5-10,12-13H2,1-4H3/t16-,17+/m1/s1.

What are the key properties of [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?

[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120939808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).