(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate

C11H8ClFN2O2 — CID 2780211

IUPAC(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1nc(C(=O)Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C11H8ClFN2O2/c1-15-10(12)6-9(14-15)11(16)17-8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyGEAUGWNUUNTELA-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.43
Rot. Bonds2

About (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate

(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 2780211) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate
PubChem CID2780211
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1nc(C(=O)Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C11H8ClFN2O2/c1-15-10(12)6-9(14-15)11(16)17-8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyGEAUGWNUUNTELA-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.43
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 (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate (CID 2780211) is (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate is Cn1nc(C(=O)Oc2ccc(F)cc2)cc1Cl.
What is the InChIKey of (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is GEAUGWNUUNTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-15-10(12)6-9(14-15)11(16)17-8-4-2-7(13)3-5-8/h2-6H,1H3.
What are the key properties of (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate?
(4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 254.65 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 5-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2780211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).