1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

C12H9ClN2O4 — CID 2988840

IUPAC1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyDUFXLIZIBVXLGN-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 2988840) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
PubChem CID2988840
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyDUFXLIZIBVXLGN-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (CID 2988840) is 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is DUFXLIZIBVXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 2988840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).