N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide

C24H17N7O3 — CID 135880863

IUPACN-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
InChIInChI=1S/C24H17N7O3/c1-14-11-20(26-23(33)19-12-15-7-5-6-10-18(15)34-19)31(29-14)24-27-21-17(22(32)28-24)13-25-30(21)16-8-3-2-4-9-16/h2-13H,1H3,(H,26,33)(H,27,28,32)
InChIKeyZDRKTPAHZNDBKW-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.60
Rot. Bonds4

About N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide

N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 135880863) has the molecular formula C24H17N7O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID135880863
Molecular FormulaC24H17N7O3
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC NameN-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
InChIInChI=1S/C24H17N7O3/c1-14-11-20(26-23(33)19-12-15-7-5-6-10-18(15)34-19)31(29-14)24-27-21-17(22(32)28-24)13-25-30(21)16-8-3-2-4-9-16/h2-13H,1H3,(H,26,33)(H,27,28,32)
InChIKeyZDRKTPAHZNDBKW-UHFFFAOYSA-N
XLogP3.60
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 135880863) is N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ZDRKTPAHZNDBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7O3/c1-14-11-20(26-23(33)19-12-15-7-5-6-10-18(15)34-19)31(29-14)24-27-21-17(22(32)28-24)13-25-30(21)16-8-3-2-4-9-16/h2-13H,1H3,(H,26,33)(H,27,28,32).
What are the key properties of N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide?
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135880863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).