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

C20H17F3N6O — CID 135988737

IUPAC2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H17F3N6O/c1-10-2-4-11(5-3-10)15-17(30)16(29(28-15)9-20(21,22)23)19-26-13-7-6-12(18(24)25)8-14(13)27-19/h2-8,30H,9H2,1H3,(H3,24,25)(H,26,27)
InChIKeyQMZISJQCZPWLOB-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.95
Rot. Bonds4

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

2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135988737) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135988737
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H17F3N6O/c1-10-2-4-11(5-3-10)15-17(30)16(29(28-15)9-20(21,22)23)19-26-13-7-6-12(18(24)25)8-14(13)27-19/h2-8,30H,9H2,1H3,(H3,24,25)(H,26,27)
InChIKeyQMZISJQCZPWLOB-UHFFFAOYSA-N
XLogP3.95
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135988737) is 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is QMZISJQCZPWLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-10-2-4-11(5-3-10)15-17(30)16(29(28-15)9-20(21,22)23)19-26-13-7-6-12(18(24)25)8-14(13)27-19/h2-8,30H,9H2,1H3,(H3,24,25)(H,26,27).
What are the key properties of 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 414.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135988737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).