3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one

C24H29ClN4O2 — CID 154579688

About 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 154579688) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 154579688
• Molecular Formula: C24H29ClN4O2
• Molecular Weight: 440.98 g/mol
• Exact Mass: 440.20
• IUPAC Name: 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: O=C(CCC1CN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC12CCC2)N1CCCC1
• InChI: InChI=1S/C24H29ClN4O2/c25-19-6-3-5-17(13-19)20-14-21(27-26-20)23(31)29-15-18(24(16-29)9-4-10-24)7-8-22(30)28-11-1-2-12-28/h3,5-6,13-14,18H,1-2,4,7-12,15-16H2,(H,26,27)
• InChIKey: AADAUSXHXYTNMV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.98
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 154579688) is 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCC1CN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC12CCC2)N1CCCC1.

What is the InChIKey of 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is AADAUSXHXYTNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c25-19-6-3-5-17(13-19)20-14-21(27-26-20)23(31)29-15-18(24(16-29)9-4-10-24)7-8-22(30)28-11-1-2-12-28/h3,5-6,13-14,18H,1-2,4,7-12,15-16H2,(H,26,27).

What are the key properties of 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one?

3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 440.98 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 154579688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).