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

C20H19N3O2 — CID 176950073

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C
InChIInChI=1S/C20H19N3O2/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/b7-5-,15-6+
InChIKeyUULXYXXGGKXYMN-FIVZRHHBSA-N
MW333.39 g/mol
LogP3.85
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

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 176950073) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 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.

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
PubChem CID176950073
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C
InChIInChI=1S/C20H19N3O2/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/b7-5-,15-6+
InChIKeyUULXYXXGGKXYMN-FIVZRHHBSA-N
XLogP3.85
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.85
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?
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 (CID 176950073) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
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?
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 is C=C/C=C(\C=C/C)c1[nH]n2c(=O)cc(-c3ccc(O)cc3)nc2c1C.
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?
The InChIKey is UULXYXXGGKXYMN-FIVZRHHBSA-N. The full InChI is InChI=1S/C20H19N3O2/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/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?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-hydroxyphenyl)-3-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 333.39 g/mol, XLogP of 3.85, 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 is sourced from PubChem (CID 176950073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).