5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H19N3O5 — CID 67220627

IUPAC5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Cn2nccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H19N3O5/c1-18(2)25-16(22)14(17(23)26-18)10-19-15-8-9-20-21(15)11-12-4-6-13(24-3)7-5-12/h4-10,19H,11H2,1-3H3
InChIKeyLBTSTNKBKYTZFF-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.07
Rot. Bonds5

About 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67220627) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67220627
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Cn2nccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H19N3O5/c1-18(2)25-16(22)14(17(23)26-18)10-19-15-8-9-20-21(15)11-12-4-6-13(24-3)7-5-12/h4-10,19H,11H2,1-3H3
InChIKeyLBTSTNKBKYTZFF-UHFFFAOYSA-N
XLogP2.07
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67220627) is 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(Cn2nccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LBTSTNKBKYTZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-18(2)25-16(22)14(17(23)26-18)10-19-15-8-9-20-21(15)11-12-4-6-13(24-3)7-5-12/h4-10,19H,11H2,1-3H3.
What are the key properties of 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 357.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67220627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).