1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C22H35N5O2 — CID 91925134

About 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 91925134) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 91925134
• Molecular Formula: C22H35N5O2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.28
• IUPAC Name: 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: CCC1(N2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)CCN(C(=O)C(C)C)C1
• InChI: InChI=1S/C22H35N5O2/c1-4-22(9-10-26(15-22)20(28)16(2)3)27-13-11-25(12-14-27)21(29)19-17-7-5-6-8-18(17)23-24-19/h16H,4-15H2,1-3H3,(H,23,24)
• InChIKey: WYJVVXGPFZVBOS-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 91925134) is 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CCC1(N2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)CCN(C(=O)C(C)C)C1.

What is the InChIKey of 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is WYJVVXGPFZVBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-4-22(9-10-26(15-22)20(28)16(2)3)27-13-11-25(12-14-27)21(29)19-17-7-5-6-8-18(17)23-24-19/h16H,4-15H2,1-3H3,(H,23,24).

What are the key properties of 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 401.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91925134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).