6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

C31H21N5O — CID 5222991

IUPAC6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESc1ccc(-n2cc(C3Nc4ccccc4-c4nc5ccccc5n43)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C31H21N5O/c1-2-11-21(12-3-1)35-19-23(29(34-35)28-18-20-10-4-9-17-27(20)37-28)31-32-24-14-6-5-13-22(24)30-33-25-15-7-8-16-26(25)36(30)31/h1-19,31-32H
InChIKeyOPCNMVPUKYHYNI-UHFFFAOYSA-N
MW479.54 g/mol
LogP7.27
Rot. Bonds3

About 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (PubChem CID 5222991) has the molecular formula C31H21N5O and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.

Molecular Properties

Compound Name6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
PubChem CID5222991
Molecular FormulaC31H21N5O
Molecular Weight479.54 g/mol
Exact Mass479.17
IUPAC Name6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESc1ccc(-n2cc(C3Nc4ccccc4-c4nc5ccccc5n43)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C31H21N5O/c1-2-11-21(12-3-1)35-19-23(29(34-35)28-18-20-10-4-9-17-27(20)37-28)31-32-24-14-6-5-13-22(24)30-33-25-15-7-8-16-26(25)36(30)31/h1-19,31-32H
InChIKeyOPCNMVPUKYHYNI-UHFFFAOYSA-N
XLogP7.27
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The IUPAC name of 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (CID 5222991) is 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.
What is the SMILES notation for 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The canonical SMILES for 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is c1ccc(-n2cc(C3Nc4ccccc4-c4nc5ccccc5n43)c(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The InChIKey is OPCNMVPUKYHYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O/c1-2-11-21(12-3-1)35-19-23(29(34-35)28-18-20-10-4-9-17-27(20)37-28)31-32-24-14-6-5-13-22(24)30-33-25-15-7-8-16-26(25)36(30)31/h1-19,31-32H.
What are the key properties of 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline has a molecular weight of 479.54 g/mol, XLogP of 7.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 5222991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).