(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one

C17H14N2O2 — CID 15419880

IUPAC(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one
SMILESCc1ccccc1[C@@H]1CN=N[C@@]12Oc1ccccc1C2=O
InChIInChI=1S/C17H14N2O2/c1-11-6-2-3-7-12(11)14-10-18-19-17(14)16(20)13-8-4-5-9-15(13)21-17/h2-9,14H,10H2,1H3/t14-,17+/m0/s1
InChIKeyJCUCBZDFVVHZLZ-WMLDXEAASA-N
MW278.31 g/mol
LogP3.52
Rot. Bonds1

About (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one

(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one (PubChem CID 15419880) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one.

Molecular Properties

Compound Name(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one
PubChem CID15419880
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one
SMILESCc1ccccc1[C@@H]1CN=N[C@@]12Oc1ccccc1C2=O
InChIInChI=1S/C17H14N2O2/c1-11-6-2-3-7-12(11)14-10-18-19-17(14)16(20)13-8-4-5-9-15(13)21-17/h2-9,14H,10H2,1H3/t14-,17+/m0/s1
InChIKeyJCUCBZDFVVHZLZ-WMLDXEAASA-N
XLogP3.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one?
The IUPAC name of (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one (CID 15419880) is (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one.
What is the SMILES notation for (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one?
The canonical SMILES for (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one is Cc1ccccc1[C@@H]1CN=N[C@@]12Oc1ccccc1C2=O.
What is the InChIKey of (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one?
The InChIKey is JCUCBZDFVVHZLZ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-6-2-3-7-12(11)14-10-18-19-17(14)16(20)13-8-4-5-9-15(13)21-17/h2-9,14H,10H2,1H3/t14-,17+/m0/s1.
What are the key properties of (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one?
(2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one has a molecular weight of 278.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'R)-4'-(2-methylphenyl)spiro[1-benzofuran-2,5'-3,4-dihydropyrazole]-3-one is sourced from PubChem (CID 15419880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).