3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid

C8H9N3O3 — CID 84665890

IUPAC3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(Cn1cc(C#N)cn1)C(=O)O
InChIInChI=1S/C8H9N3O3/c1-8(14,7(12)13)5-11-4-6(2-9)3-10-11/h3-4,14H,5H2,1H3,(H,12,13)
InChIKeyBYCMVVGAMRCUGB-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.41
Rot. Bonds3

About 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid

3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 84665890) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID84665890
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(Cn1cc(C#N)cn1)C(=O)O
InChIInChI=1S/C8H9N3O3/c1-8(14,7(12)13)5-11-4-6(2-9)3-10-11/h3-4,14H,5H2,1H3,(H,12,13)
InChIKeyBYCMVVGAMRCUGB-UHFFFAOYSA-N
XLogP-0.41
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid (CID 84665890) is 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid is CC(O)(Cn1cc(C#N)cn1)C(=O)O.
What is the InChIKey of 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is BYCMVVGAMRCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-8(14,7(12)13)5-11-4-6(2-9)3-10-11/h3-4,14H,5H2,1H3,(H,12,13).
What are the key properties of 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid?
3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 195.18 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 84665890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).