(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide

C21H14F3N5O2 — CID 137296764

IUPAC(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide
SMILESO=C(/C=C(/c1ccccc1)C(F)(F)F)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
InChIInChI=1S/C21H14F3N5O2/c22-21(23,24)15(13-6-2-1-3-7-13)10-18(30)28-16-8-4-5-9-17(16)29-19-14(11-27-29)20(31)26-12-25-19/h1-12H,(H,28,30)(H,25,26,31)/b15-10-
InChIKeyMDBZNUVEVHAMJE-GDNBJRDFSA-N
MW425.37 g/mol
LogP3.69
Rot. Bonds4

About (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide

(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide (PubChem CID 137296764) has the molecular formula C21H14F3N5O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide
PubChem CID137296764
Molecular FormulaC21H14F3N5O2
Molecular Weight425.37 g/mol
Exact Mass425.11
IUPAC Name(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide
SMILESO=C(/C=C(/c1ccccc1)C(F)(F)F)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
InChIInChI=1S/C21H14F3N5O2/c22-21(23,24)15(13-6-2-1-3-7-13)10-18(30)28-16-8-4-5-9-17(16)29-19-14(11-27-29)20(31)26-12-25-19/h1-12H,(H,28,30)(H,25,26,31)/b15-10-
InChIKeyMDBZNUVEVHAMJE-GDNBJRDFSA-N
XLogP3.69
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide?
The IUPAC name of (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide (CID 137296764) is (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide?
The canonical SMILES for (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide is O=C(/C=C(/c1ccccc1)C(F)(F)F)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21.
What is the InChIKey of (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide?
The InChIKey is MDBZNUVEVHAMJE-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H14F3N5O2/c22-21(23,24)15(13-6-2-1-3-7-13)10-18(30)28-16-8-4-5-9-17(16)29-19-14(11-27-29)20(31)26-12-25-19/h1-12H,(H,28,30)(H,25,26,31)/b15-10-.
What are the key properties of (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide?
(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide has a molecular weight of 425.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 137296764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).