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

C31H24N4O3 — CID 122189107

IUPACbenzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C31H24N4O3/c1-37-25-15-12-22(13-16-25)29-26(19-35(34-29)24-10-6-3-7-11-24)30-32-27-17-14-23(18-28(27)33-30)31(36)38-20-21-8-4-2-5-9-21/h2-19H,20H2,1H3,(H,32,33)
InChIKeyYBDWYQFRBBWLEF-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.45
Rot. Bonds7

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

benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 122189107) has the molecular formula C31H24N4O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
PubChem CID122189107
Molecular FormulaC31H24N4O3
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Namebenzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C31H24N4O3/c1-37-25-15-12-22(13-16-25)29-26(19-35(34-29)24-10-6-3-7-11-24)30-32-27-17-14-23(18-28(27)33-30)31(36)38-20-21-8-4-2-5-9-21/h2-19H,20H2,1H3,(H,32,33)
InChIKeyYBDWYQFRBBWLEF-UHFFFAOYSA-N
XLogP6.45
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate (CID 122189107) is benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)cc1.
What is the InChIKey of benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is YBDWYQFRBBWLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3/c1-37-25-15-12-22(13-16-25)29-26(19-35(34-29)24-10-6-3-7-11-24)30-32-27-17-14-23(18-28(27)33-30)31(36)38-20-21-8-4-2-5-9-21/h2-19H,20H2,1H3,(H,32,33).
What are the key properties of benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate?
benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).