2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole

C25H22N4O — CID 156580073

IUPAC2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole
SMILESCc1ccc(C)c(Oc2c(-c3nc4ccccc4[nH]3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C25H22N4O/c1-16-13-14-17(2)22(15-16)30-25-23(24-26-20-11-7-8-12-21(20)27-24)18(3)28-29(25)19-9-5-4-6-10-19/h4-15H,1-3H3,(H,26,27)
InChIKeyUFSYMVBISUMWKC-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.13
Rot. Bonds4

About 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole

2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole (PubChem CID 156580073) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole
PubChem CID156580073
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole
SMILESCc1ccc(C)c(Oc2c(-c3nc4ccccc4[nH]3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C25H22N4O/c1-16-13-14-17(2)22(15-16)30-25-23(24-26-20-11-7-8-12-21(20)27-24)18(3)28-29(25)19-9-5-4-6-10-19/h4-15H,1-3H3,(H,26,27)
InChIKeyUFSYMVBISUMWKC-UHFFFAOYSA-N
XLogP6.13
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole (CID 156580073) is 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole is Cc1ccc(C)c(Oc2c(-c3nc4ccccc4[nH]3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The InChIKey is UFSYMVBISUMWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-16-13-14-17(2)22(15-16)30-25-23(24-26-20-11-7-8-12-21(20)27-24)18(3)28-29(25)19-9-5-4-6-10-19/h4-15H,1-3H3,(H,26,27).
What are the key properties of 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole?
2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole has a molecular weight of 394.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1H-benzimidazole is sourced from PubChem (CID 156580073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).