(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate

C22H15BrFN3O2 — CID 154874481

IUPAC(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate
SMILESO=C(OCc1cc(F)cc(-c2cccnc2)c1)c1cnn(-c2ccccc2Br)c1
InChIInChI=1S/C22H15BrFN3O2/c23-20-5-1-2-6-21(20)27-13-18(12-26-27)22(28)29-14-15-8-17(10-19(24)9-15)16-4-3-7-25-11-16/h1-13H,14H2
InChIKeyFYMSJEHWYPCENL-UHFFFAOYSA-N
MW452.28 g/mol
LogP5.19
Rot. Bonds5

About (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate

(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate (PubChem CID 154874481) has the molecular formula C22H15BrFN3O2 and a molecular weight of 452.28 g/mol. Its IUPAC name is (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate
PubChem CID154874481
Molecular FormulaC22H15BrFN3O2
Molecular Weight452.28 g/mol
Exact Mass451.03
IUPAC Name(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate
SMILESO=C(OCc1cc(F)cc(-c2cccnc2)c1)c1cnn(-c2ccccc2Br)c1
InChIInChI=1S/C22H15BrFN3O2/c23-20-5-1-2-6-21(20)27-13-18(12-26-27)22(28)29-14-15-8-17(10-19(24)9-15)16-4-3-7-25-11-16/h1-13H,14H2
InChIKeyFYMSJEHWYPCENL-UHFFFAOYSA-N
XLogP5.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate?
The IUPAC name of (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate (CID 154874481) is (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate?
The canonical SMILES for (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate is O=C(OCc1cc(F)cc(-c2cccnc2)c1)c1cnn(-c2ccccc2Br)c1.
What is the InChIKey of (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate?
The InChIKey is FYMSJEHWYPCENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3O2/c23-20-5-1-2-6-21(20)27-13-18(12-26-27)22(28)29-14-15-8-17(10-19(24)9-15)16-4-3-7-25-11-16/h1-13H,14H2.
What are the key properties of (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate?
(3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate has a molecular weight of 452.28 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-pyridin-3-ylphenyl)methyl 1-(2-bromophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 154874481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).