3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide

C20H13F4N5O2 — CID 16882872

IUPAC3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H13F4N5O2/c21-11-1-3-12(4-2-11)29-19-13(9-26-29)20(31)28(10-25-19)8-7-16(30)27-15-6-5-14(22)17(23)18(15)24/h1-6,9-10H,7-8H2,(H,27,30)
InChIKeyVJJQHFITWFONTI-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.17
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide

3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 16882872) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID16882872
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H13F4N5O2/c21-11-1-3-12(4-2-11)29-19-13(9-26-29)20(31)28(10-25-19)8-7-16(30)27-15-6-5-14(22)17(23)18(15)24/h1-6,9-10H,7-8H2,(H,27,30)
InChIKeyVJJQHFITWFONTI-UHFFFAOYSA-N
XLogP3.17
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-phenylpropanamide
CID 16882781
N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882839
N-(3-acetamidophenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882882
N-(2,4-dichlorophenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882430
N-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883143
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-naphthalen-1-ylpropanamide
CID 16883207
2-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
CID 16883274
N-(3-fluoro-4-methylphenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882453
N-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882741
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 16798492
N-(2,5-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882629

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 16882872) is 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide is O=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is VJJQHFITWFONTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c21-11-1-3-12(4-2-11)29-19-13(9-26-29)20(31)28(10-25-19)8-7-16(30)27-15-6-5-14(22)17(23)18(15)24/h1-6,9-10H,7-8H2,(H,27,30).
What are the key properties of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide?
3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 431.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 16882872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).