methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate

C11H8ClFN2O3 — CID 705932

IUPACmethyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)cc1O
InChIInChI=1S/C11H8ClFN2O3/c1-18-11(17)10-9(16)5-15(14-10)6-2-3-8(13)7(12)4-6/h2-5,16H,1H3
InChIKeyPLTKUXBHZWZHJQ-UHFFFAOYSA-N
MW270.65 g/mol
LogP2.16
Rot. Bonds2

About methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate

methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 705932) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
PubChem CID705932
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Namemethyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)cc1O
InChIInChI=1S/C11H8ClFN2O3/c1-18-11(17)10-9(16)5-15(14-10)6-2-3-8(13)7(12)4-6/h2-5,16H,1H3
InChIKeyPLTKUXBHZWZHJQ-UHFFFAOYSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate (CID 705932) is methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(F)c(Cl)c2)cc1O.
What is the InChIKey of methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is PLTKUXBHZWZHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c1-18-11(17)10-9(16)5-15(14-10)6-2-3-8(13)7(12)4-6/h2-5,16H,1H3.
What are the key properties of methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate?
methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 270.65 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 705932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).