1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

C12H7FN2O4-2 — CID 7390169

IUPAC1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)/p-2
InChIKeyYYCGCLWGMQYTDZ-UHFFFAOYSA-L
MW262.20 g/mol
LogP-1.20
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 7390169) has the molecular formula C12H7FN2O4-2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID7390169
Molecular FormulaC12H7FN2O4-2
Molecular Weight262.20 g/mol
Exact Mass262.04
IUPAC Name1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)/p-2
InChIKeyYYCGCLWGMQYTDZ-UHFFFAOYSA-L
XLogP-1.20
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 7390169) is 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is O=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is YYCGCLWGMQYTDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)/p-2.
What are the key properties of 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 262.20 g/mol, XLogP of -1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 7390169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).