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

C16H18N4O2 — CID 2911710

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O2/c1-8-4-6-11(7-5-8)14(12-9(2)17-19-15(12)21)13-10(3)18-20-16(13)22/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyFKBKWPVQSNJYHM-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.82
Rot. Bonds3

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 2911710) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID2911710
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O2/c1-8-4-6-11(7-5-8)14(12-9(2)17-19-15(12)21)13-10(3)18-20-16(13)22/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyFKBKWPVQSNJYHM-UHFFFAOYSA-N
XLogP1.82
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 2911710) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one is Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is FKBKWPVQSNJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-8-4-6-11(7-5-8)14(12-9(2)17-19-15(12)21)13-10(3)18-20-16(13)22/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 298.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).