1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C21H22FN3O2 — CID 24605231

About 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 24605231) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 24605231
• Molecular Formula: C21H22FN3O2
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.17
• IUPAC Name: 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: O=C(NCCc1ccco1)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
• InChI: InChI=1S/C21H22FN3O2/c22-15-8-10-16(11-9-15)25-19-7-3-1-2-6-18(19)20(24-25)21(26)23-13-12-17-5-4-14-27-17/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,23,26)
• InChIKey: IXIWUZWXTONMQH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 24605231) is 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(NCCc1ccco1)c1nn(-c2ccc(F)cc2)c2c1CCCCC2.

What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is IXIWUZWXTONMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-15-8-10-16(11-9-15)25-19-7-3-1-2-6-18(19)20(24-25)21(26)23-13-12-17-5-4-14-27-17/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,23,26).

What are the key properties of 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 24605231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).