5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one

C14H16N4O3 — CID 2912963

IUPAC5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1
InChIInChI=1S/C14H16N4O3/c1-6-4-5-9(21-6)12(10-7(2)15-17-13(10)19)11-8(3)16-18-14(11)20/h4-5,12H,1-3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyQZHWOHRQMLKJRH-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.42
Rot. Bonds3

About 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 2912963) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID2912963
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1
InChIInChI=1S/C14H16N4O3/c1-6-4-5-9(21-6)12(10-7(2)15-17-13(10)19)11-8(3)16-18-14(11)20/h4-5,12H,1-3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyQZHWOHRQMLKJRH-UHFFFAOYSA-N
XLogP1.42
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one (CID 2912963) is 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one is Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1.
What is the InChIKey of 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is QZHWOHRQMLKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-6-4-5-9(21-6)12(10-7(2)15-17-13(10)19)11-8(3)16-18-14(11)20/h4-5,12H,1-3H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 288.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methylfuran-2-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2912963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).