2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole

C22H22F2N4O — CID 135981280

IUPAC2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole
SMILESCn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3ccccc3OC(F)F)cc2[nH]1
InChIInChI=1S/C22H22F2N4O/c1-22(2,3)19-12-17(28(4)27-19)20-25-15-10-9-13(11-16(15)26-20)14-7-5-6-8-18(14)29-21(23)24/h5-12,21H,1-4H3,(H,25,26)
InChIKeySAYSYDZVVDWLPJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.53
Rot. Bonds4

About 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole

2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole (PubChem CID 135981280) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole
PubChem CID135981280
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole
SMILESCn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3ccccc3OC(F)F)cc2[nH]1
InChIInChI=1S/C22H22F2N4O/c1-22(2,3)19-12-17(28(4)27-19)20-25-15-10-9-13(11-16(15)26-20)14-7-5-6-8-18(14)29-21(23)24/h5-12,21H,1-4H3,(H,25,26)
InChIKeySAYSYDZVVDWLPJ-UHFFFAOYSA-N
XLogP5.53
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole (CID 135981280) is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole is Cn1nc(C(C)(C)C)cc1-c1nc2ccc(-c3ccccc3OC(F)F)cc2[nH]1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole?
The InChIKey is SAYSYDZVVDWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-22(2,3)19-12-17(28(4)27-19)20-25-15-10-9-13(11-16(15)26-20)14-7-5-6-8-18(14)29-21(23)24/h5-12,21H,1-4H3,(H,25,26).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole?
2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole has a molecular weight of 396.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-[2-(difluoromethoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 135981280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).