ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate

C22H18ClF3N6O3 — CID 135857386

About ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate

ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate (PubChem CID 135857386) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate
• PubChem CID: 135857386
• Molecular Formula: C22H18ClF3N6O3
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.11
• IUPAC Name: ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate
• SMILES: CCOC(=O)/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C22H18ClF3N6O3/c1-2-35-21(34)30-19(27)12-5-8-14-15(9-12)29-20(28-14)17-18(33)16(11-3-6-13(23)7-4-11)31-32(17)10-22(24,25)26/h3-9,33H,2,10H2,1H3,(H,28,29)(H2,27,30,34)
• InChIKey: VLIFJPAUQFSEIS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate?

The IUPAC name of ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate (CID 135857386) is ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate.

What is the SMILES notation for ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate?

The canonical SMILES for ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate is CCOC(=O)/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1.

What is the InChIKey of ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate?

The InChIKey is VLIFJPAUQFSEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c1-2-35-21(34)30-19(27)12-5-8-14-15(9-12)29-20(28-14)17-18(33)16(11-3-6-13(23)7-4-11)31-32(17)10-22(24,25)26/h3-9,33H,2,10H2,1H3,(H,28,29)(H2,27,30,34).

What are the key properties of ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate?

ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate has a molecular weight of 506.87 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (NZ)-N-[amino-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazol-5-yl]methylidene]carbamate is sourced from PubChem (CID 135857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).