5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide

C44H54Cl2F2N8O4 — CID 175160678

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide (PubChem CID 175160678) has the molecular formula C44H54Cl2F2N8O4 and a molecular weight of 867.87 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide
• PubChem CID: 175160678
• Molecular Formula: C44H54Cl2F2N8O4
• Molecular Weight: 867.87 g/mol
• Exact Mass: 866.36
• IUPAC Name: 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide
• SMILES: CC(C)C1(O)CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1O.CC(C)C1=CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
• InChI: InChI=1S/C22H28ClFN4O3.C22H26ClFN4O/c1-10(2)22(31)9-12-6-11(7-14(12)19(22)29)18-17(20(25)28(3)27-18)21(30)26-13-4-5-16(24)15(23)8-13;1-11(2)12-6-13-8-15(9-14(13)7-12)20-19(21(25)28(3)27-20)22(29)26-16-4-5-18(24)17(23)10-16/h4-5,8,10-12,14,19,29,31H,6-7,9,25H2,1-3H3,(H,26,30);4-6,10-11,13-15H,7-9,25H2,1-3H3,(H,26,29)
• InChIKey: ZSFFWUNHUPTFQM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 186.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.87
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide (CID 175160678) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide is CC(C)C1(O)CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1O.CC(C)C1=CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1.

What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide?

The InChIKey is ZSFFWUNHUPTFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3.C22H26ClFN4O/c1-10(2)22(31)9-12-6-11(7-14(12)19(22)29)18-17(20(25)28(3)27-18)21(30)26-13-4-5-16(24)15(23)8-13;1-11(2)12-6-13-8-15(9-14(13)7-12)20-19(21(25)28(3)27-20)22(29)26-16-4-5-18(24)17(23)10-16/h4-5,8,10-12,14,19,29,31H,6-7,9,25H2,1-3H3,(H,26,30);4-6,10-11,13-15H,7-9,25H2,1-3H3,(H,26,29).

What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide?

5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide has a molecular weight of 867.87 g/mol, XLogP of 8.45, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 175160678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).