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

C25H19N5O3 — CID 135892233

IUPACN-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C25H19N5O3/c31-23-14-18(15-6-2-1-3-7-15)26-25(28-23)30-22(13-19(29-30)16-10-11-16)27-24(32)21-12-17-8-4-5-9-20(17)33-21/h1-9,12-14,16H,10-11H2,(H,27,32)(H,26,28,31)
InChIKeyQVSKEBBYHUBEHW-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.50
Rot. Bonds5

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

N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 135892233) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide
PubChem CID135892233
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC NameN-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C25H19N5O3/c31-23-14-18(15-6-2-1-3-7-15)26-25(28-23)30-22(13-19(29-30)16-10-11-16)27-24(32)21-12-17-8-4-5-9-20(17)33-21/h1-9,12-14,16H,10-11H2,(H,27,32)(H,26,28,31)
InChIKeyQVSKEBBYHUBEHW-UHFFFAOYSA-N
XLogP4.50
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide (CID 135892233) is N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide is O=C(Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc2ccccc2o1.
What is the InChIKey of N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QVSKEBBYHUBEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c31-23-14-18(15-6-2-1-3-7-15)26-25(28-23)30-22(13-19(29-30)16-10-11-16)27-24(32)21-12-17-8-4-5-9-20(17)33-21/h1-9,12-14,16H,10-11H2,(H,27,32)(H,26,28,31).
What are the key properties of N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide?
N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135892233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).