3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C22H29FN4O — CID 45198658

About 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 45198658) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 45198658
• Molecular Formula: C22H29FN4O
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23
• IUPAC Name: 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: O=C(CCC1CCCN(Cc2cn[nH]c2-c2cccc(F)c2)C1)N1CCCC1
• InChI: InChI=1S/C22H29FN4O/c23-20-7-3-6-18(13-20)22-19(14-24-25-22)16-26-10-4-5-17(15-26)8-9-21(28)27-11-1-2-12-27/h3,6-7,13-14,17H,1-2,4-5,8-12,15-16H2,(H,24,25)
• InChIKey: YEHOHOZGQYRPOZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 45198658) is 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCC1CCCN(Cc2cn[nH]c2-c2cccc(F)c2)C1)N1CCCC1.

What is the InChIKey of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is YEHOHOZGQYRPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c23-20-7-3-6-18(13-20)22-19(14-24-25-22)16-26-10-4-5-17(15-26)8-9-21(28)27-11-1-2-12-27/h3,6-7,13-14,17H,1-2,4-5,8-12,15-16H2,(H,24,25).

What are the key properties of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 384.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 45198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).