2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate

C20H21N3O3W — CID 176950072

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate
SMILESC=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C.O.[W]
InChIInChI=1S/C20H19N3O2.H2O.W/c1-4-6-15(7-5-2)19-13(3)20-21-17(12-18(25)23(20)22-19)14-8-10-16(24)11-9-14;;/h4-12,22,24H,1H2,2-3H3;1H2;/b7-5-,15-6+;;
InChIKeyZUNOVBYROMTGEL-UHAGMMAZSA-N
MW535.25 g/mol
LogP3.02
Rot. Bonds4

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate (PubChem CID 176950072) has the molecular formula C20H21N3O3W and a molecular weight of 535.25 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate
PubChem CID176950072
Molecular FormulaC20H21N3O3W
Molecular Weight535.25 g/mol
Exact Mass535.11
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate
SMILESC=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C.O.[W]
InChIInChI=1S/C20H19N3O2.H2O.W/c1-4-6-15(7-5-2)19-13(3)20-21-17(12-18(25)23(20)22-19)14-8-10-16(24)11-9-14;;/h4-12,22,24H,1H2,2-3H3;1H2;/b7-5-,15-6+;;
InChIKeyZUNOVBYROMTGEL-UHAGMMAZSA-N
XLogP3.02
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate (CID 176950072) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate is C=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C.O.[W].
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate?
The InChIKey is ZUNOVBYROMTGEL-UHAGMMAZSA-N. The full InChI is InChI=1S/C20H19N3O2.H2O.W/c1-4-6-15(7-5-2)19-13(3)20-21-17(12-18(25)23(20)22-19)14-8-10-16(24)11-9-14;;/h4-12,22,24H,1H2,2-3H3;1H2;/b7-5-,15-6+;;.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate has a molecular weight of 535.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;tungsten;hydrate is sourced from PubChem (CID 176950072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).