methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate

C22H21ClN4O2 — CID 54578484

IUPACmethyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2-c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C22H21ClN4O2/c1-22(2,3)18-12-19(26-25-18)27-17-10-7-14(21(28)29-4)11-16(17)24-20(27)13-5-8-15(23)9-6-13/h5-12H,1-4H3,(H,25,26)
InChIKeyQBXSFEQYLUYSMX-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.15
Rot. Bonds3

About methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate

methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate (PubChem CID 54578484) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate
PubChem CID54578484
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Namemethyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2-c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C22H21ClN4O2/c1-22(2,3)18-12-19(26-25-18)27-17-10-7-14(21(28)29-4)11-16(17)24-20(27)13-5-8-15(23)9-6-13/h5-12H,1-4H3,(H,25,26)
InChIKeyQBXSFEQYLUYSMX-UHFFFAOYSA-N
XLogP5.15
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate (CID 54578484) is methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2-c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate?
The InChIKey is QBXSFEQYLUYSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-22(2,3)18-12-19(26-25-18)27-17-10-7-14(21(28)29-4)11-16(17)24-20(27)13-5-8-15(23)9-6-13/h5-12H,1-4H3,(H,25,26).
What are the key properties of methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate?
methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 54578484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).