5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid

C9H7F2N3O3 — CID 165455902

IUPAC5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid
SMILESCn1cc(-c2noc(C(F)F)c2C(=O)O)cn1
InChIInChI=1S/C9H7F2N3O3/c1-14-3-4(2-12-14)6-5(9(15)16)7(8(10)11)17-13-6/h2-3,8H,1H3,(H,15,16)
InChIKeyRUZUIKDZMORBEK-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.71
Rot. Bonds3

About 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid

5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 165455902) has the molecular formula C9H7F2N3O3 and a molecular weight of 243.17 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID165455902
Molecular FormulaC9H7F2N3O3
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid
SMILESCn1cc(-c2noc(C(F)F)c2C(=O)O)cn1
InChIInChI=1S/C9H7F2N3O3/c1-14-3-4(2-12-14)6-5(9(15)16)7(8(10)11)17-13-6/h2-3,8H,1H3,(H,15,16)
InChIKeyRUZUIKDZMORBEK-UHFFFAOYSA-N
XLogP1.71
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid (CID 165455902) is 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid is Cn1cc(-c2noc(C(F)F)c2C(=O)O)cn1.
What is the InChIKey of 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is RUZUIKDZMORBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O3/c1-14-3-4(2-12-14)6-5(9(15)16)7(8(10)11)17-13-6/h2-3,8H,1H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid?
5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 243.17 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 165455902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).