5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole

C22H18BrFN2O — CID 4273343

IUPAC5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)c1
InChIInChI=1S/C22H18BrFN2O/c1-27-18-6-4-5-16(13-18)22-14-20(15-9-11-17(23)12-10-15)25-26(22)21-8-3-2-7-19(21)24/h2-13,22H,14H2,1H3
InChIKeyKNMDMELQWCGWHI-UHFFFAOYSA-N
MW425.30 g/mol
LogP5.95
Rot. Bonds4

About 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole

5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole (PubChem CID 4273343) has the molecular formula C22H18BrFN2O and a molecular weight of 425.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole
PubChem CID4273343
Molecular FormulaC22H18BrFN2O
Molecular Weight425.30 g/mol
Exact Mass424.06
IUPAC Name5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)c1
InChIInChI=1S/C22H18BrFN2O/c1-27-18-6-4-5-16(13-18)22-14-20(15-9-11-17(23)12-10-15)25-26(22)21-8-3-2-7-19(21)24/h2-13,22H,14H2,1H3
InChIKeyKNMDMELQWCGWHI-UHFFFAOYSA-N
XLogP5.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole (CID 4273343) is 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole is COc1cccc(C2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)c1.
What is the InChIKey of 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is KNMDMELQWCGWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O/c1-27-18-6-4-5-16(13-18)22-14-20(15-9-11-17(23)12-10-15)25-26(22)21-8-3-2-7-19(21)24/h2-13,22H,14H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole?
5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 425.30 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(2-fluorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 4273343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).