5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

C21H23ClF3N5O2 — CID 19448481

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (PubChem CID 19448481) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
• PubChem CID: 19448481
• Molecular Formula: C21H23ClF3N5O2
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.15
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)o2)c(C)c1Cl
• InChI: InChI=1S/C21H23ClF3N5O2/c1-12-19(22)13(2)30(27-12)11-15-6-7-17(32-15)20(31)26-8-3-9-29-16(14-4-5-14)10-18(28-29)21(23,24)25/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,26,31)
• InChIKey: YNPNMMDGPULSKI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (CID 19448481) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)o2)c(C)c1Cl.

What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

The InChIKey is YNPNMMDGPULSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c1-12-19(22)13(2)30(27-12)11-15-6-7-17(32-15)20(31)26-8-3-9-29-16(14-4-5-14)10-18(28-29)21(23,24)25/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,26,31).

What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 19448481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).