potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide

C9H9BF3KN4O — CID 106746393

IUPACpotassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cnc2c(cnn2C)c1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H9BF3N4O.K/c1-6(10(11,12)13)4-17-5-14-8-7(9(17)18)3-15-16(8)2;/h3,5H,1,4H2,2H3;/q-1;+1
InChIKeyIVTKDAMIPPPATF-UHFFFAOYSA-N
MW296.10 g/mol
LogP-1.92
Rot. Bonds3

About potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746393) has the molecular formula C9H9BF3KN4O and a molecular weight of 296.10 g/mol. Its IUPAC name is potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide
PubChem CID106746393
Molecular FormulaC9H9BF3KN4O
Molecular Weight296.10 g/mol
Exact Mass296.05
IUPAC Namepotassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cnc2c(cnn2C)c1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H9BF3N4O.K/c1-6(10(11,12)13)4-17-5-14-8-7(9(17)18)3-15-16(8)2;/h3,5H,1,4H2,2H3;/q-1;+1
InChIKeyIVTKDAMIPPPATF-UHFFFAOYSA-N
XLogP-1.92
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
N-ethyl-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 134063303
N-methoxy-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 47138210
1-methyl-5-pentylpyrazolo[5,4-d]pyrimidin-4-one
CID 163346905
6-amino-1,3-dimethyl-5-[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]pyrimidine-2,4-dione
CID 24585004
5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 63277468
5-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17400644
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 42010194
5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 62566016
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 18152736
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
5-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 33414472

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide (CID 106746393) is potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide is C=C(Cn1cnc2c(cnn2C)c1=O)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide?
The InChIKey is IVTKDAMIPPPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N4O.K/c1-6(10(11,12)13)4-17-5-14-8-7(9(17)18)3-15-16(8)2;/h3,5H,1,4H2,2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide has a molecular weight of 296.10 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).