3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one

C19H17N3O3 — CID 158323944

IUPAC3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)CC2=NN=C(c3ccccn3)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C19H17N3O3/c1-11-18-15(23)6-4-7-17(18)25-19(11)16(24)10-12-9-14(22-21-12)13-5-2-3-8-20-13/h2-3,5,8H,4,6-7,9-10H2,1H3
InChIKeyQDTSHUSRXIPASO-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.32
Rot. Bonds4

About 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 158323944) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID158323944
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)CC2=NN=C(c3ccccn3)C2)oc2c1C(=O)CCC2
InChIInChI=1S/C19H17N3O3/c1-11-18-15(23)6-4-7-17(18)25-19(11)16(24)10-12-9-14(22-21-12)13-5-2-3-8-20-13/h2-3,5,8H,4,6-7,9-10H2,1H3
InChIKeyQDTSHUSRXIPASO-UHFFFAOYSA-N
XLogP3.32
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 158323944) is 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(=O)CC2=NN=C(c3ccccn3)C2)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is QDTSHUSRXIPASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-11-18-15(23)6-4-7-17(18)25-19(11)16(24)10-12-9-14(22-21-12)13-5-2-3-8-20-13/h2-3,5,8H,4,6-7,9-10H2,1H3.
What are the key properties of 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 335.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(5-pyridin-2-yl-4H-pyrazol-3-yl)acetyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 158323944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).