1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

C12H7FN2O4-2 — CID 22224479

IUPAC1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])n(Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O4/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)/p-2
InChIKeyCUQYSKXGRDVRLF-UHFFFAOYSA-L
MW262.20 g/mol
LogP-1.20
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 22224479) has the molecular formula C12H7FN2O4-2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID22224479
Molecular FormulaC12H7FN2O4-2
Molecular Weight262.20 g/mol
Exact Mass262.04
IUPAC Name1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])n(Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O4/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)/p-2
InChIKeyCUQYSKXGRDVRLF-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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Related Compounds

1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 118697584
1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
CID 118962863
5-N-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-N-methylpyrazole-3,5-dicarboxamide
CID 142418136
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
1-[(2-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137155270
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
1-[(2-fluorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 26845028
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 5304445
5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
CID 87527800
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 22224479) is 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is O=C([O-])c1cc(C(=O)[O-])n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is CUQYSKXGRDVRLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9FN2O4/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)/p-2.
What are the key properties of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
1-[(2-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-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 22224479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).