methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate

C17H12BrFN2O2 — CID 54763253

IUPACmethyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12BrFN2O2/c1-23-17(22)12-4-2-11(3-5-12)15-10-16(18)20-21(15)14-8-6-13(19)7-9-14/h2-10H,1H3
InChIKeyLZALHWVIQZJRBR-UHFFFAOYSA-N
MW375.20 g/mol
LogP4.23
Rot. Bonds3

About methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate

methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate (PubChem CID 54763253) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
PubChem CID54763253
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Namemethyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12BrFN2O2/c1-23-17(22)12-4-2-11(3-5-12)15-10-16(18)20-21(15)14-8-6-13(19)7-9-14/h2-10H,1H3
InChIKeyLZALHWVIQZJRBR-UHFFFAOYSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
4-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]benzamide
CID 57334620
CID 170307924
CID 170307924
1-(4-fluorophenyl)-3-methoxy-5-(4-methylphenyl)pyrazole
CID 174579266
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 22014681
(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 4862192
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
5-(1,3-benzodioxol-5-yl)-3-bromo-1-(4-fluorophenyl)pyrazole
CID 54763252
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
CID 131954973
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate (CID 54763253) is methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Br)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The InChIKey is LZALHWVIQZJRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-23-17(22)12-4-2-11(3-5-12)15-10-16(18)20-21(15)14-8-6-13(19)7-9-14/h2-10H,1H3.
What are the key properties of methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate?
methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate has a molecular weight of 375.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 54763253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).