3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide

C24H20N4O2 — CID 45166160

IUPAC3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1Cc2cccc(-c3cccnc3)c2O1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H20N4O2/c29-24(22-13-21(27-28-22)16-6-2-1-3-7-16)26-15-19-12-17-8-4-10-20(23(17)30-19)18-9-5-11-25-14-18/h1-11,13-14,19H,12,15H2,(H,26,29)(H,27,28)
InChIKeyIDNCYOLKAZOQFL-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.87
Rot. Bonds5

About 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide

3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 45166160) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID45166160
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1Cc2cccc(-c3cccnc3)c2O1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H20N4O2/c29-24(22-13-21(27-28-22)16-6-2-1-3-7-16)26-15-19-12-17-8-4-10-20(23(17)30-19)18-9-5-11-25-14-18/h1-11,13-14,19H,12,15H2,(H,26,29)(H,27,28)
InChIKeyIDNCYOLKAZOQFL-UHFFFAOYSA-N
XLogP3.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide (CID 45166160) is 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1Cc2cccc(-c3cccnc3)c2O1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IDNCYOLKAZOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-24(22-13-21(27-28-22)16-6-2-1-3-7-16)26-15-19-12-17-8-4-10-20(23(17)30-19)18-9-5-11-25-14-18/h1-11,13-14,19H,12,15H2,(H,26,29)(H,27,28).
What are the key properties of 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide?
3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 45166160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).