ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate

C12H10BrFN2O2 — CID 121002638

IUPACethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1Br
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-7-16(15-11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyPLPXUXNMZKQCEY-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.95
Rot. Bonds3

About ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate

ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 121002638) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID121002638
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Nameethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1Br
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-7-16(15-11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyPLPXUXNMZKQCEY-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 121002638) is ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is PLPXUXNMZKQCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-7-16(15-11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate?
ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 313.13 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 121002638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).