2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

C19H14ClF3N6O — CID 135857264

IUPAC2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H14ClF3N6O/c20-11-4-1-9(2-5-11)14-16(30)15(29(28-14)8-19(21,22)23)18-26-12-6-3-10(17(24)25)7-13(12)27-18/h1-7,30H,8H2,(H3,24,25)(H,26,27)
InChIKeySWSMPIZBFXKYSW-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.30
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135857264) has the molecular formula C19H14ClF3N6O and a molecular weight of 434.81 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135857264
Molecular FormulaC19H14ClF3N6O
Molecular Weight434.81 g/mol
Exact Mass434.09
IUPAC Name2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H14ClF3N6O/c20-11-4-1-9(2-5-11)14-16(30)15(29(28-14)8-19(21,22)23)18-26-12-6-3-10(17(24)25)7-13(12)27-18/h1-7,30H,8H2,(H3,24,25)(H,26,27)
InChIKeySWSMPIZBFXKYSW-UHFFFAOYSA-N
XLogP4.30
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135857264) is 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is SWSMPIZBFXKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6O/c20-11-4-1-9(2-5-11)14-16(30)15(29(28-14)8-19(21,22)23)18-26-12-6-3-10(17(24)25)7-13(12)27-18/h1-7,30H,8H2,(H3,24,25)(H,26,27).
What are the key properties of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 434.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135857264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).