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

C18H22N4O5 — CID 3148090

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,15H,1-5H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyYMFBNQUFGILFPZ-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.54
Rot. Bonds6

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 3148090) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID3148090
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,15H,1-5H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyYMFBNQUFGILFPZ-UHFFFAOYSA-N
XLogP1.54
TPSA124.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 3148090) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YMFBNQUFGILFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,15H,1-5H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 374.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3148090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).