1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid

C12H11FN2O4 — CID 70018848

IUPAC1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccc(F)cc2)N(C(=O)O)C1
InChIInChI=1S/C12H11FN2O4/c13-10-3-1-8(2-4-10)5-14-6-9(11(16)17)7-15(14)12(18)19/h1-4,6H,5,7H2,(H,16,17)(H,18,19)
InChIKeyOIPWGDSXBAVOAX-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.50
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid

1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid (PubChem CID 70018848) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid
PubChem CID70018848
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccc(F)cc2)N(C(=O)O)C1
InChIInChI=1S/C12H11FN2O4/c13-10-3-1-8(2-4-10)5-14-6-9(11(16)17)7-15(14)12(18)19/h1-4,6H,5,7H2,(H,16,17)(H,18,19)
InChIKeyOIPWGDSXBAVOAX-UHFFFAOYSA-N
XLogP1.50
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid (CID 70018848) is 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid is O=C(O)C1=CN(Cc2ccc(F)cc2)N(C(=O)O)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid?
The InChIKey is OIPWGDSXBAVOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-10-3-1-8(2-4-10)5-14-6-9(11(16)17)7-15(14)12(18)19/h1-4,6H,5,7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid?
1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid has a molecular weight of 266.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid is sourced from PubChem (CID 70018848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).