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

C18H20N4O3 — CID 2929966

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESC=CCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H20N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h4-8,16H,1,9H2,2-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyCWAYJAFDSQXMSM-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.08
Rot. Bonds6

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 2929966) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID2929966
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESC=CCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H20N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h4-8,16H,1,9H2,2-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyCWAYJAFDSQXMSM-UHFFFAOYSA-N
XLogP2.08
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 2929966) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is C=CCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CWAYJAFDSQXMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h4-8,16H,1,9H2,2-3H3,(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)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 340.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-prop-2-enoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2929966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).