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

C15H16N4O3 — CID 12699072

IUPAC4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1ccc(O)cc1)C1C(=O)NN=C1C
InChIInChI=1S/C15H16N4O3/c1-7-11(14(21)18-16-7)13(9-3-5-10(20)6-4-9)12-8(2)17-19-15(12)22/h3-6,11-13,20H,1-2H3,(H,18,21)(H,19,22)
InChIKeyQYEWXWYUQNWEHH-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.72
Rot. Bonds3

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

4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 12699072) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID12699072
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1ccc(O)cc1)C1C(=O)NN=C1C
InChIInChI=1S/C15H16N4O3/c1-7-11(14(21)18-16-7)13(9-3-5-10(20)6-4-9)12-8(2)17-19-15(12)22/h3-6,11-13,20H,1-2H3,(H,18,21)(H,19,22)
InChIKeyQYEWXWYUQNWEHH-UHFFFAOYSA-N
XLogP0.72
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 12699072) is 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1C(c1ccc(O)cc1)C1C(=O)NN=C1C.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is QYEWXWYUQNWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-7-11(14(21)18-16-7)13(9-3-5-10(20)6-4-9)12-8(2)17-19-15(12)22/h3-6,11-13,20H,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 300.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 12699072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).