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

C16H18N4O4 — CID 3154671

IUPAC4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(O)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1
InChIInChI=1S/C16H18N4O4/c1-7-12(15(22)19-17-7)14(13-8(2)18-20-16(13)23)10-6-9(24-3)4-5-11(10)21/h4-6,14,21H,1-3H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyYOLPQFZZXISODE-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.23
Rot. Bonds4

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

4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3154671) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3154671
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(O)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1
InChIInChI=1S/C16H18N4O4/c1-7-12(15(22)19-17-7)14(13-8(2)18-20-16(13)23)10-6-9(24-3)4-5-11(10)21/h4-6,14,21H,1-3H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyYOLPQFZZXISODE-UHFFFAOYSA-N
XLogP1.23
TPSA126.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3154671) is 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1ccc(O)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1.
What is the InChIKey of 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is YOLPQFZZXISODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-7-12(15(22)19-17-7)14(13-8(2)18-20-16(13)23)10-6-9(24-3)4-5-11(10)21/h4-6,14,21H,1-3H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 330.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3154671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).