chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate

C11H8ClFN2O3 — CID 134440132

IUPACchloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate
SMILESO=C(OCCl)c1[nH]nc(-c2ccc(F)cc2)c1O
InChIInChI=1S/C11H8ClFN2O3/c12-5-18-11(17)9-10(16)8(14-15-9)6-1-3-7(13)4-2-6/h1-4,16H,5H2,(H,14,15)
InChIKeyCOMXHAZPJFOSHA-UHFFFAOYSA-N
MW270.65 g/mol
LogP2.27
Rot. Bonds3

About chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate

chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate (PubChem CID 134440132) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate
PubChem CID134440132
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Namechloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate
SMILESO=C(OCCl)c1[nH]nc(-c2ccc(F)cc2)c1O
InChIInChI=1S/C11H8ClFN2O3/c12-5-18-11(17)9-10(16)8(14-15-9)6-1-3-7(13)4-2-6/h1-4,16H,5H2,(H,14,15)
InChIKeyCOMXHAZPJFOSHA-UHFFFAOYSA-N
XLogP2.27
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate?
The IUPAC name of chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate (CID 134440132) is chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate.
What is the SMILES notation for chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate?
The canonical SMILES for chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate is O=C(OCCl)c1[nH]nc(-c2ccc(F)cc2)c1O.
What is the InChIKey of chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate?
The InChIKey is COMXHAZPJFOSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c12-5-18-11(17)9-10(16)8(14-15-9)6-1-3-7(13)4-2-6/h1-4,16H,5H2,(H,14,15).
What are the key properties of chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate?
chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate has a molecular weight of 270.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 134440132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).