3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol

C17H11ClN6O — CID 135988847

IUPAC3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1
InChIInChI=1S/C17H11ClN6O/c1-19-10-4-5-11-12(7-10)22-17(21-11)15-16(25)14(23-24(15)2)9-3-6-13(18)20-8-9/h3-8,25H,2H3,(H,21,22)
InChIKeyMOGZATXQGRXRGZ-UHFFFAOYSA-N
MW350.77 g/mol
LogP3.94
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol

3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol (PubChem CID 135988847) has the molecular formula C17H11ClN6O and a molecular weight of 350.77 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol
PubChem CID135988847
Molecular FormulaC17H11ClN6O
Molecular Weight350.77 g/mol
Exact Mass350.07
IUPAC Name3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol
SMILES[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1
InChIInChI=1S/C17H11ClN6O/c1-19-10-4-5-11-12(7-10)22-17(21-11)15-16(25)14(23-24(15)2)9-3-6-13(18)20-8-9/h3-8,25H,2H3,(H,21,22)
InChIKeyMOGZATXQGRXRGZ-UHFFFAOYSA-N
XLogP3.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazo[4,5-c]pyridin-2-yl)-5-phenyl-1H-pyrazol-4-ol
CID 135988780
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135857264
CID 135988647
CID 135988647
5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135988718
CID 137106072
CID 137106072
2-[5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-N'-hydroxy-3H-benzimidazole-5-carboximidamide
CID 154434069
2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1H-benzimidazol-4-ol
CID 67495186
5-(6-chloro-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol
CID 135857251
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol
CID 135857265
1-Methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135857293
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrazol-4-ol
CID 135857303
2-[5-(4-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135857324

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol (CID 135988847) is 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol is [C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)nc4)nn3C)[nH]c2c1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol?
The InChIKey is MOGZATXQGRXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O/c1-19-10-4-5-11-12(7-10)22-17(21-11)15-16(25)14(23-24(15)2)9-3-6-13(18)20-8-9/h3-8,25H,2H3,(H,21,22).
What are the key properties of 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol?
3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol has a molecular weight of 350.77 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol is sourced from PubChem (CID 135988847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).