(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide

C14H11N7O2 — CID 166779992

IUPAC(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide
SMILESC#C[C@](O)(CN1CC(C#N)C=N1)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/h1,5-7,10,23H,8-9H2,(H,20,22)/t10?,14-/m0/s1
InChIKeyXTGBBFBUDGMLFD-SBNLOKMTSA-N
MW309.29 g/mol
LogP-0.91
Rot. Bonds4

About (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide

(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide (PubChem CID 166779992) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide
PubChem CID166779992
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide
SMILESC#C[C@](O)(CN1CC(C#N)C=N1)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/h1,5-7,10,23H,8-9H2,(H,20,22)/t10?,14-/m0/s1
InChIKeyXTGBBFBUDGMLFD-SBNLOKMTSA-N
XLogP-0.91
TPSA138.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide?
The IUPAC name of (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide (CID 166779992) is (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide.
What is the SMILES notation for (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide?
The canonical SMILES for (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide is C#C[C@](O)(CN1CC(C#N)C=N1)C(=O)Nc1cnc(C#N)nc1.
What is the InChIKey of (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide?
The InChIKey is XTGBBFBUDGMLFD-SBNLOKMTSA-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/h1,5-7,10,23H,8-9H2,(H,20,22)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide?
(2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide has a molecular weight of 309.29 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyano-3,4-dihydropyrazol-2-yl)methyl]-N-(2-cyanopyrimidin-5-yl)-2-hydroxybut-3-ynamide is sourced from PubChem (CID 166779992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).