N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide

C20H14ClN5O2 — CID 71962451

IUPACN-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C20H14ClN5O2/c21-15-7-4-8-16(11-15)26-19-17(12-23-26)20(28)25(13-22-19)24-18(27)10-9-14-5-2-1-3-6-14/h1-13H,(H,24,27)
InChIKeyOQTGIZOBKVZBCO-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide

N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide (PubChem CID 71962451) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide
PubChem CID71962451
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC NameN-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C20H14ClN5O2/c21-15-7-4-8-16(11-15)26-19-17(12-23-26)20(28)25(13-22-19)24-18(27)10-9-14-5-2-1-3-6-14/h1-13H,(H,24,27)
InChIKeyOQTGIZOBKVZBCO-UHFFFAOYSA-N
XLogP3.02
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(3-methylphenyl)acetamide
CID 16811181
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(4-phenylphenyl)acetamide
CID 16811184
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-thiophen-2-ylacetamide
CID 16811185
(2R)-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]oxolane-2-carboxamide
CID 41427577
(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide
CID 16804222
2-chloro-6-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804100
4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804109
4-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804090
2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811190

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide (CID 71962451) is N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide?
The InChIKey is OQTGIZOBKVZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c21-15-7-4-8-16(11-15)26-19-17(12-23-26)20(28)25(13-22-19)24-18(27)10-9-14-5-2-1-3-6-14/h1-13H,(H,24,27).
What are the key properties of N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide?
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide has a molecular weight of 391.82 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71962451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).