benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate

C30H22N4O2 — CID 122189077

IUPACbenzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1
InChIInChI=1S/C30H22N4O2/c35-30(36-20-21-10-4-1-5-11-21)23-16-17-26-27(18-23)32-29(31-26)25-19-34(24-14-8-3-9-15-24)33-28(25)22-12-6-2-7-13-22/h1-19H,20H2,(H,31,32)
InChIKeyHTDLRKJEGBTVBV-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.44
Rot. Bonds6

About benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate

benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 122189077) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate
PubChem CID122189077
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Namebenzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1
InChIInChI=1S/C30H22N4O2/c35-30(36-20-21-10-4-1-5-11-21)23-16-17-26-27(18-23)32-29(31-26)25-19-34(24-14-8-3-9-15-24)33-28(25)22-12-6-2-7-13-22/h1-19H,20H2,(H,31,32)
InChIKeyHTDLRKJEGBTVBV-UHFFFAOYSA-N
XLogP6.44
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate (CID 122189077) is benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1.
What is the InChIKey of benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is HTDLRKJEGBTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c35-30(36-20-21-10-4-1-5-11-21)23-16-17-26-27(18-23)32-29(31-26)25-19-34(24-14-8-3-9-15-24)33-28(25)22-12-6-2-7-13-22/h1-19H,20H2,(H,31,32).
What are the key properties of benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate?
benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122189077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).