(2-fluorophenyl) 1-methylpyrazole-4-carboxylate

C11H9FN2O2 — CID 78817157

IUPAC(2-fluorophenyl) 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccccc2F)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-7-8(6-13-14)11(15)16-10-5-3-2-4-9(10)12/h2-7H,1H3
InChIKeyDVAPQPJCRBHSCP-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.78
Rot. Bonds2

About (2-fluorophenyl) 1-methylpyrazole-4-carboxylate

(2-fluorophenyl) 1-methylpyrazole-4-carboxylate (PubChem CID 78817157) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is (2-fluorophenyl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 1-methylpyrazole-4-carboxylate
PubChem CID78817157
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name(2-fluorophenyl) 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccccc2F)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-7-8(6-13-14)11(15)16-10-5-3-2-4-9(10)12/h2-7H,1H3
InChIKeyDVAPQPJCRBHSCP-UHFFFAOYSA-N
XLogP1.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.78
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-fluorophenyl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-fluorophenyl) 1-methylpyrazole-4-carboxylate (CID 78817157) is (2-fluorophenyl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-fluorophenyl) 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccccc2F)cn1.
What is the InChIKey of (2-fluorophenyl) 1-methylpyrazole-4-carboxylate?
The InChIKey is DVAPQPJCRBHSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-14-7-8(6-13-14)11(15)16-10-5-3-2-4-9(10)12/h2-7H,1H3.
What are the key properties of (2-fluorophenyl) 1-methylpyrazole-4-carboxylate?
(2-fluorophenyl) 1-methylpyrazole-4-carboxylate has a molecular weight of 220.20 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 78817157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).