benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate

C30H21ClN4O2 — CID 122189097

IUPACbenzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C30H21ClN4O2/c31-23-14-11-21(12-15-23)28-25(18-35(34-28)24-9-5-2-6-10-24)29-32-26-16-13-22(17-27(26)33-29)30(36)37-19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,33)
InChIKeyPAVVZWJVWLADBH-UHFFFAOYSA-N
MW504.98 g/mol
LogP7.09
Rot. Bonds6

About benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate

benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 122189097) has the molecular formula C30H21ClN4O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
PubChem CID122189097
Molecular FormulaC30H21ClN4O2
Molecular Weight504.98 g/mol
Exact Mass504.14
IUPAC Namebenzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C30H21ClN4O2/c31-23-14-11-21(12-15-23)28-25(18-35(34-28)24-9-5-2-6-10-24)29-32-26-16-13-22(17-27(26)33-29)30(36)37-19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,33)
InChIKeyPAVVZWJVWLADBH-UHFFFAOYSA-N
XLogP7.09
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate (CID 122189097) is benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is PAVVZWJVWLADBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O2/c31-23-14-11-21(12-15-23)28-25(18-35(34-28)24-9-5-2-6-10-24)29-32-26-16-13-22(17-27(26)33-29)30(36)37-19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,33).
What are the key properties of benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 504.98 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122189097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).