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

C22H18BrClN2O — CID 3290155

IUPAC3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H18BrClN2O/c1-27-20-11-7-15(8-12-20)21-14-22(16-5-9-17(23)10-6-16)26(25-21)19-4-2-3-18(24)13-19/h2-13,22H,14H2,1H3
InChIKeyLBKVJTXFBAFUBG-UHFFFAOYSA-N
MW441.76 g/mol
LogP6.47
Rot. Bonds4

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

3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole (PubChem CID 3290155) has the molecular formula C22H18BrClN2O and a molecular weight of 441.76 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
PubChem CID3290155
Molecular FormulaC22H18BrClN2O
Molecular Weight441.76 g/mol
Exact Mass440.03
IUPAC Name3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H18BrClN2O/c1-27-20-11-7-15(8-12-20)21-14-22(16-5-9-17(23)10-6-16)26(25-21)19-4-2-3-18(24)13-19/h2-13,22H,14H2,1H3
InChIKeyLBKVJTXFBAFUBG-UHFFFAOYSA-N
XLogP6.47
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.76
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis(4-bromophenyl)-2-(3-chlorophenyl)-3,4-dihydropyrazole
CID 3703688
(3S)-3-(4-chlorophenyl)-2-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7215001
(3S)-2-(3,4-dichlorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole
CID 26723226
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142864
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
(3R)-2-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7482196
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole (CID 3290155) is 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole is COc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is LBKVJTXFBAFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O/c1-27-20-11-7-15(8-12-20)21-14-22(16-5-9-17(23)10-6-16)26(25-21)19-4-2-3-18(24)13-19/h2-13,22H,14H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole?
3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 441.76 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 3290155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).