1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6 — CID 155869483

About 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869483) has the molecular formula C23H27F6N3O6 and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869483
• Molecular Formula: C23H27F6N3O6
• Molecular Weight: 555.47 g/mol
• Exact Mass: 555.18
• IUPAC Name: 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2.2C2HF3O2/c1-2-9-23-14-18-17-13-21(12-16-4-3-10-24-16)8-7-19(17)22(20-18)11-15-5-6-15;2*3-2(4,5)1(6)7/h2-4,10,15H,1,5-9,11-14H2;2*(H,6,7)
• InChIKey: CQRANQOMNPRDAV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155869483) is 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is C=CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CQRANQOMNPRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.2C2HF3O2/c1-2-9-23-14-18-17-13-21(12-16-4-3-10-24-16)8-7-19(17)22(20-18)11-15-5-6-15;2*3-2(4,5)1(6)7/h2-4,10,15H,1,5-9,11-14H2;2*(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).