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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Related Compounds

2-[(4-phenylpyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 167894290
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
3-(4-cyanopyrazol-1-yl)-2-fluoropropanoic acid
CID 84658831
2-(4-cyanophenyl)-1,3-oxazole-4-carboxylic acid
CID 62234615
3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 84665890
2-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 134710337
2-(5-cyano-2-pyridinyl)-1,3-oxazole-4-carboxylic acid
CID 63748318
1-(1,2,4-oxadiazol-3-ylmethyl)pyrazole-4-carbonitrile
CID 130573439
2-[(2-hydroxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115084007
2-(2,3-dihydroindol-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 82294084
1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile
CID 126982877
6-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid;hydrobromide
CID 175367606

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).