1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C30H36F6N6O5 — CID 155843690

About 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843690) has the molecular formula C30H36F6N6O5 and a molecular weight of 674.64 g/mol. Its IUPAC name is 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843690
• Molecular Formula: C30H36F6N6O5
• Molecular Weight: 674.64 g/mol
• Exact Mass: 674.27
• IUPAC Name: 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CCC3(CC2)Oc2ccccc2-c2c3cnn2CCN2CCCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N6O.2C2HF3O2/c1-2-31-20-21(17-27-31)19-30-13-9-26(10-14-30)23-18-28-32(16-15-29-11-5-6-12-29)25(23)22-7-3-4-8-24(22)33-26;2*3-2(4,5)1(6)7/h3-4,7-8,17-18,20H,2,5-6,9-16,19H2,1H3;2*(H,6,7)
• InChIKey: MEQTVDIMELZQMS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155843690) is 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CCC3(CC2)Oc2ccccc2-c2c3cnn2CCN2CCCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MEQTVDIMELZQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.2C2HF3O2/c1-2-31-20-21(17-27-31)19-30-13-9-26(10-14-30)23-18-28-32(16-15-29-11-5-6-12-29)25(23)22-7-3-4-8-24(22)33-26;2*3-2(4,5)1(6)7/h3-4,7-8,17-18,20H,2,5-6,9-16,19H2,1H3;2*(H,6,7).

What are the key properties of 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 674.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).