(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate

C12H11FN2O2 — CID 84599156

IUPAC(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2cnn(C)c2)c1F
InChIInChI=1S/C12H11FN2O2/c1-8-4-3-5-10(11(8)13)17-12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyQPTLKSNGJCMPQW-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.09
Rot. Bonds2

About (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate

(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate (PubChem CID 84599156) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate
PubChem CID84599156
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate
SMILESCc1cccc(OC(=O)c2cnn(C)c2)c1F
InChIInChI=1S/C12H11FN2O2/c1-8-4-3-5-10(11(8)13)17-12(16)9-6-14-15(2)7-9/h3-7H,1-2H3
InChIKeyQPTLKSNGJCMPQW-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate (CID 84599156) is (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate is Cc1cccc(OC(=O)c2cnn(C)c2)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate?
The InChIKey is QPTLKSNGJCMPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-4-3-5-10(11(8)13)17-12(16)9-6-14-15(2)7-9/h3-7H,1-2H3.
What are the key properties of (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate?
(2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate has a molecular weight of 234.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 84599156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).