2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide

C14H11N7O2 — CID 166779968

IUPAC2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide
SMILESC=CC(O)(Cn1cc(C#N)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C14H11N7O2/c1-2-14(23,9-21-8-10(3-15)5-19-21)13(22)20-11-6-17-12(4-16)18-7-11/h2,5-8,23H,1,9H2,(H,20,22)
InChIKeyIPMOCOYHPAIDMY-UHFFFAOYSA-N
MW309.29 g/mol
LogP-0.03
Rot. Bonds5

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

2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide (PubChem CID 166779968) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide.

Molecular Properties

Compound Name2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide
PubChem CID166779968
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide
SMILESC=CC(O)(Cn1cc(C#N)cn1)C(=O)Nc1cnc(C#N)nc1
InChIInChI=1S/C14H11N7O2/c1-2-14(23,9-21-8-10(3-15)5-19-21)13(22)20-11-6-17-12(4-16)18-7-11/h2,5-8,23H,1,9H2,(H,20,22)
InChIKeyIPMOCOYHPAIDMY-UHFFFAOYSA-N
XLogP-0.03
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide?
The IUPAC name of 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide (CID 166779968) is 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide.
What is the SMILES notation for 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide?
The canonical SMILES for 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide is C=CC(O)(Cn1cc(C#N)cn1)C(=O)Nc1cnc(C#N)nc1.
What is the InChIKey of 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide?
The InChIKey is IPMOCOYHPAIDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O2/c1-2-14(23,9-21-8-10(3-15)5-19-21)13(22)20-11-6-17-12(4-16)18-7-11/h2,5-8,23H,1,9H2,(H,20,22).
What are the key properties of 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide?
2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide has a molecular weight of 309.29 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanopyrazol-1-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-enamide is sourced from PubChem (CID 166779968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).