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

C19H14ClF3N6O2 — CID 135988647

IUPAC2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\O)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H14ClF3N6O2/c20-11-4-1-9(2-5-11)14-16(30)15(29(27-14)8-19(21,22)23)18-25-12-6-3-10(17(24)28-31)7-13(12)26-18/h1-7,30-31H,8H2,(H2,24,28)(H,25,26)
InChIKeyUCDIENOLRZEYGU-UHFFFAOYSA-N
MW450.81 g/mol
LogP4.11
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide (PubChem CID 135988647) has the molecular formula C19H14ClF3N6O2 and a molecular weight of 450.81 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide
PubChem CID135988647
Molecular FormulaC19H14ClF3N6O2
Molecular Weight450.81 g/mol
Exact Mass450.08
IUPAC Name2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\O)c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H14ClF3N6O2/c20-11-4-1-9(2-5-11)14-16(30)15(29(27-14)8-19(21,22)23)18-25-12-6-3-10(17(24)28-31)7-13(12)26-18/h1-7,30-31H,8H2,(H2,24,28)(H,25,26)
InChIKeyUCDIENOLRZEYGU-UHFFFAOYSA-N
XLogP4.11
TPSA125.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.81
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-benzoimidazole-5-carboxamidine
CID 135403661
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135857264
6-fluoro-2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole-5-carbonitrile
CID 135857312
1-Methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-4-ol
CID 135857351
3-[4-(Morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135857382
ethyl N-[2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidoyl]carbamate
CID 135857386
CID 135857393
CID 135857393
5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol
CID 135857413
3-[4-(2-Fluorophenyl)phenyl]-1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988626
2-[5-(4-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135988629
5-(6-fluoro-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol
CID 135988639
6-fluoro-2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1H-benzimidazole-5-carbonitrile
CID 135988645

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide (CID 135988647) is 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide is N/C(=N\O)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]-N'-hydroxy-3H-benzimidazole-5-carboximidamide?
The InChIKey is UCDIENOLRZEYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6O2/c20-11-4-1-9(2-5-11)14-16(30)15(29(27-14)8-19(21,22)23)18-25-12-6-3-10(17(24)28-31)7-13(12)26-18/h1-7,30-31H,8H2,(H2,24,28)(H,25,26).
What are the key properties of 2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide?
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide has a molecular weight of 450.81 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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]-N'-hydroxy-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).