5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline

C25H29ClF4N6O2 — CID 156897428

About 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline

5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline (PubChem CID 156897428) has the molecular formula C25H29ClF4N6O2 and a molecular weight of 556.99 g/mol. Its IUPAC name is 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline.

Molecular Properties

• Compound Name: 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
• PubChem CID: 156897428
• Molecular Formula: C25H29ClF4N6O2
• Molecular Weight: 556.99 g/mol
• Exact Mass: 556.20
• IUPAC Name: 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
• SMILES: CNc1ccc(F)c(Cl)c1.Cn1nc(C(F)(F)F)cc1C1(O)CC2CC(c3nn(C)c(N)c3C=O)CC2C1
• InChI: InChI=1S/C18H22F3N5O2.C7H7ClFN/c1-25-14(5-13(23-25)18(19,20)21)17(28)6-10-3-9(4-11(10)7-17)15-12(8-27)16(22)26(2)24-15;1-10-5-2-3-7(9)6(8)4-5/h5,8-11,28H,3-4,6-7,22H2,1-2H3;2-4,10H,1H3
• InChIKey: WDLLUHZZSLNTOR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 110.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?

The IUPAC name of 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline (CID 156897428) is 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline.

What is the SMILES notation for 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?

The canonical SMILES for 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline is CNc1ccc(F)c(Cl)c1.Cn1nc(C(F)(F)F)cc1C1(O)CC2CC(c3nn(C)c(N)c3C=O)CC2C1.

What is the InChIKey of 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?

The InChIKey is WDLLUHZZSLNTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2.C7H7ClFN/c1-25-14(5-13(23-25)18(19,20)21)17(28)6-10-3-9(4-11(10)7-17)15-12(8-27)16(22)26(2)24-15;1-10-5-2-3-7(9)6(8)4-5/h5,8-11,28H,3-4,6-7,22H2,1-2H3;2-4,10H,1H3.

What are the key properties of 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?

5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline has a molecular weight of 556.99 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline is sourced from PubChem (CID 156897428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).