N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide

C13H9FN6O2 — CID 166780007

IUPACN-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide
SMILESC#CC(O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H9FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h1,4-7,22H,8H2,(H,19,21)
InChIKeyJFOIRKFZRPZBKQ-UHFFFAOYSA-N
MW300.25 g/mol
LogP-0.31
Rot. Bonds4

About N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide

N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide (PubChem CID 166780007) has the molecular formula C13H9FN6O2 and a molecular weight of 300.25 g/mol. Its IUPAC name is N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide.

Molecular Properties

Compound NameN-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide
PubChem CID166780007
Molecular FormulaC13H9FN6O2
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC NameN-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide
SMILESC#CC(O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C13H9FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h1,4-7,22H,8H2,(H,19,21)
InChIKeyJFOIRKFZRPZBKQ-UHFFFAOYSA-N
XLogP-0.31
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide?
The IUPAC name of N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide (CID 166780007) is N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide.
What is the SMILES notation for N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide?
The canonical SMILES for N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide is C#CC(O)(Cn1cc(F)cn1)C(=O)Nc1cnc(C#N)nc1.
What is the InChIKey of N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide?
The InChIKey is JFOIRKFZRPZBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6O2/c1-2-13(22,8-20-7-9(14)4-18-20)12(21)19-10-5-16-11(3-15)17-6-10/h1,4-7,22H,8H2,(H,19,21).
What are the key properties of N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide?
N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide has a molecular weight of 300.25 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopyrimidin-5-yl)-2-[(4-fluoropyrazol-1-yl)methyl]-2-hydroxybut-3-ynamide is sourced from PubChem (CID 166780007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).