4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C21H14F3IN6O2 — CID 12056767

About 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 12056767) has the molecular formula C21H14F3IN6O2 and a molecular weight of 566.28 g/mol. Its IUPAC name is 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 12056767
• Molecular Formula: C21H14F3IN6O2
• Molecular Weight: 566.28 g/mol
• Exact Mass: 566.02
• IUPAC Name: 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: N#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(I)cc2)c1
• InChI: InChI=1S/C21H14F3IN6O2/c22-21(23,24)33-17-7-5-16(6-8-17)28-20(32)31-12-18(30-11-13(9-26)10-27-30)19(29-31)14-1-3-15(25)4-2-14/h1-8,10-11,18H,12H2,(H,28,32)
• InChIKey: BLGUVUWVVCBINC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 95.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.28
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 12056767) is 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(I)cc2)c1.

What is the InChIKey of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is BLGUVUWVVCBINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3IN6O2/c22-21(23,24)33-17-7-5-16(6-8-17)28-20(32)31-12-18(30-11-13(9-26)10-27-30)19(29-31)14-1-3-15(25)4-2-14/h1-8,10-11,18H,12H2,(H,28,32).

What are the key properties of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 566.28 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 12056767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).