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

C20H17F3N6O2 — CID 135857393

IUPACN'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(/C(N)=N/O)cc4[nH]3)c2O)cc1
InChIInChI=1S/C20H17F3N6O2/c1-10-2-4-11(5-3-10)15-17(30)16(29(27-15)9-20(21,22)23)19-25-13-7-6-12(18(24)28-31)8-14(13)26-19/h2-8,30-31H,9H2,1H3,(H2,24,28)(H,25,26)
InChIKeyQSZOETZBMOJPHV-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.76
Rot. Bonds4

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

N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135857393) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135857393
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(/C(N)=N/O)cc4[nH]3)c2O)cc1
InChIInChI=1S/C20H17F3N6O2/c1-10-2-4-11(5-3-10)15-17(30)16(29(27-15)9-20(21,22)23)19-25-13-7-6-12(18(24)28-31)8-14(13)26-19/h2-8,30-31H,9H2,1H3,(H2,24,28)(H,25,26)
InChIKeyQSZOETZBMOJPHV-UHFFFAOYSA-N
XLogP3.76
TPSA125.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135857393) is N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is Cc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(/C(N)=N/O)cc4[nH]3)c2O)cc1.
What is the InChIKey of N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is QSZOETZBMOJPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-10-2-4-11(5-3-10)15-17(30)16(29(27-15)9-20(21,22)23)19-25-13-7-6-12(18(24)28-31)8-14(13)26-19/h2-8,30-31H,9H2,1H3,(H2,24,28)(H,25,26).
What are the key properties of N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 430.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135857393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).