4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid

C9H7FN4O2 — CID 127255845

IUPAC4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ncc(F)cn2)c(C(=O)O)n1
InChIInChI=1S/C9H7FN4O2/c1-14-4-6(7(13-14)9(15)16)8-11-2-5(10)3-12-8/h2-4H,1H3,(H,15,16)
InChIKeyZRKUFUFNZFVZIN-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.71
Rot. Bonds2

About 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid

4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 127255845) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID127255845
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ncc(F)cn2)c(C(=O)O)n1
InChIInChI=1S/C9H7FN4O2/c1-14-4-6(7(13-14)9(15)16)8-11-2-5(10)3-12-8/h2-4H,1H3,(H,15,16)
InChIKeyZRKUFUFNZFVZIN-UHFFFAOYSA-N
XLogP0.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid (CID 127255845) is 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid is Cn1cc(-c2ncc(F)cn2)c(C(=O)O)n1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZRKUFUFNZFVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-14-4-6(7(13-14)9(15)16)8-11-2-5(10)3-12-8/h2-4H,1H3,(H,15,16).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid?
4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 222.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 127255845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).