2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid

C9H6N4O3 — CID 167905517

IUPAC2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid
SMILESN#Cc1cnn(Cc2nc(C(=O)O)co2)c1
InChIInChI=1S/C9H6N4O3/c10-1-6-2-11-13(3-6)4-8-12-7(5-16-8)9(14)15/h2-3,5H,4H2,(H,14,15)
InChIKeyDJVKNFBFLZMNSA-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.49
Rot. Bonds3

About 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid

2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 167905517) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID167905517
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Name2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid
SMILESN#Cc1cnn(Cc2nc(C(=O)O)co2)c1
InChIInChI=1S/C9H6N4O3/c10-1-6-2-11-13(3-6)4-8-12-7(5-16-8)9(14)15/h2-3,5H,4H2,(H,14,15)
InChIKeyDJVKNFBFLZMNSA-UHFFFAOYSA-N
XLogP0.49
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid (CID 167905517) is 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid is N#Cc1cnn(Cc2nc(C(=O)O)co2)c1.
What is the InChIKey of 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DJVKNFBFLZMNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c10-1-6-2-11-13(3-6)4-8-12-7(5-16-8)9(14)15/h2-3,5H,4H2,(H,14,15).
What are the key properties of 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid?
2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 218.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanopyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 167905517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).