6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid

C12H10F2N4O2 — CID 167801826

IUPAC6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(/C=C/c2cc(C(=O)O)ncn2)c(C(F)F)n1
InChIInChI=1S/C12H10F2N4O2/c1-18-5-7(10(17-18)11(13)14)2-3-8-4-9(12(19)20)16-6-15-8/h2-6,11H,1H3,(H,19,20)/b3-2+
InChIKeyBFANAUVFPJCJCA-NSCUHMNNSA-N
MW280.23 g/mol
LogP2.02
Rot. Bonds4

About 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid

6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid (PubChem CID 167801826) has the molecular formula C12H10F2N4O2 and a molecular weight of 280.23 g/mol. Its IUPAC name is 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid
PubChem CID167801826
Molecular FormulaC12H10F2N4O2
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(/C=C/c2cc(C(=O)O)ncn2)c(C(F)F)n1
InChIInChI=1S/C12H10F2N4O2/c1-18-5-7(10(17-18)11(13)14)2-3-8-4-9(12(19)20)16-6-15-8/h2-6,11H,1H3,(H,19,20)/b3-2+
InChIKeyBFANAUVFPJCJCA-NSCUHMNNSA-N
XLogP2.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid (CID 167801826) is 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid is Cn1cc(/C=C/c2cc(C(=O)O)ncn2)c(C(F)F)n1.
What is the InChIKey of 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid?
The InChIKey is BFANAUVFPJCJCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10F2N4O2/c1-18-5-7(10(17-18)11(13)14)2-3-8-4-9(12(19)20)16-6-15-8/h2-6,11H,1H3,(H,19,20)/b3-2+.
What are the key properties of 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid?
6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167801826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).