4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid

C10H8F2N4O2 — CID 166129707

IUPAC4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncc(C(F)F)cn2)c1C(=O)O
InChIInChI=1S/C10H8F2N4O2/c1-16-7(10(17)18)6(4-15-16)9-13-2-5(3-14-9)8(11)12/h2-4,8H,1H3,(H,17,18)
InChIKeyBEPKRLNVKZPZLG-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.51
Rot. Bonds3

About 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid

4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166129707) has the molecular formula C10H8F2N4O2 and a molecular weight of 254.20 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166129707
Molecular FormulaC10H8F2N4O2
Molecular Weight254.20 g/mol
Exact Mass254.06
IUPAC Name4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncc(C(F)F)cn2)c1C(=O)O
InChIInChI=1S/C10H8F2N4O2/c1-16-7(10(17)18)6(4-15-16)9-13-2-5(3-14-9)8(11)12/h2-4,8H,1H3,(H,17,18)
InChIKeyBEPKRLNVKZPZLG-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid (CID 166129707) is 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2ncc(C(F)F)cn2)c1C(=O)O.
What is the InChIKey of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is BEPKRLNVKZPZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O2/c1-16-7(10(17)18)6(4-15-16)9-13-2-5(3-14-9)8(11)12/h2-4,8H,1H3,(H,17,18).
What are the key properties of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid?
4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 254.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166129707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).