1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide

C27H21ClN4O2 — CID 25003772

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
SMILESC=Cc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(-c5ccccc5)oc34)n2)nc1
InChIInChI=1S/C27H21ClN4O2/c1-3-18-9-10-25(29-15-18)30-27(33)23-11-17(2)32(31-23)16-21-13-22(28)12-20-14-24(34-26(20)21)19-7-5-4-6-8-19/h3-15H,1,16H2,2H3,(H,29,30,33)
InChIKeyFQNNEIMIZVUDAM-UHFFFAOYSA-N
MW468.94 g/mol
LogP6.60
Rot. Bonds6

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide (PubChem CID 25003772) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
PubChem CID25003772
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
SMILESC=Cc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(-c5ccccc5)oc34)n2)nc1
InChIInChI=1S/C27H21ClN4O2/c1-3-18-9-10-25(29-15-18)30-27(33)23-11-17(2)32(31-23)16-21-13-22(28)12-20-14-24(34-26(20)21)19-7-5-4-6-8-19/h3-15H,1,16H2,2H3,(H,29,30,33)
InChIKeyFQNNEIMIZVUDAM-UHFFFAOYSA-N
XLogP6.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide (CID 25003772) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide is C=Cc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(-c5ccccc5)oc34)n2)nc1.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is FQNNEIMIZVUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-3-18-9-10-25(29-15-18)30-27(33)23-11-17(2)32(31-23)16-21-13-22(28)12-20-14-24(34-26(20)21)19-7-5-4-6-8-19/h3-15H,1,16H2,2H3,(H,29,30,33).
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25003772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).