5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

C20H14F3N5O — CID 135988718

IUPAC5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H14F3N5O/c1-11-3-5-12(6-4-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-8-7-13(24-2)9-15(14)26-19/h3-9,29H,10H2,1H3,(H,25,26)
InChIKeyYDWQCIHIQDUMFW-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.22
Rot. Bonds3

About 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (PubChem CID 135988718) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.

Molecular Properties

Compound Name5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
PubChem CID135988718
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H14F3N5O/c1-11-3-5-12(6-4-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-8-7-13(24-2)9-15(14)26-19/h3-9,29H,10H2,1H3,(H,25,26)
InChIKeyYDWQCIHIQDUMFW-UHFFFAOYSA-N
XLogP5.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The IUPAC name of 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (CID 135988718) is 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.
What is the SMILES notation for 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The canonical SMILES for 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is [C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(C)cc4)nn3CC(F)(F)F)[nH]c2c1.
What is the InChIKey of 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The InChIKey is YDWQCIHIQDUMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c1-11-3-5-12(6-4-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-8-7-13(24-2)9-15(14)26-19/h3-9,29H,10H2,1H3,(H,25,26).
What are the key properties of 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol has a molecular weight of 397.36 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is sourced from PubChem (CID 135988718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).