3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

C24H19BrClN3O2 — CID 66503915

IUPAC3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOCc1nn2cc3c(nc2c1-c1ccc(Br)cc1)CC(c1cccc(Cl)c1)CC3=O
InChIInChI=1S/C24H19BrClN3O2/c1-31-13-21-23(14-5-7-17(25)8-6-14)24-27-20-10-16(15-3-2-4-18(26)9-15)11-22(30)19(20)12-29(24)28-21/h2-9,12,16H,10-11,13H2,1H3
InChIKeyUWBPEFKFJVARSJ-UHFFFAOYSA-N
MW496.79 g/mol
LogP5.87
Rot. Bonds4

About 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66503915) has the molecular formula C24H19BrClN3O2 and a molecular weight of 496.79 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID66503915
Molecular FormulaC24H19BrClN3O2
Molecular Weight496.79 g/mol
Exact Mass495.03
IUPAC Name3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOCc1nn2cc3c(nc2c1-c1ccc(Br)cc1)CC(c1cccc(Cl)c1)CC3=O
InChIInChI=1S/C24H19BrClN3O2/c1-31-13-21-23(14-5-7-17(25)8-6-14)24-27-20-10-16(15-3-2-4-18(26)9-15)11-22(30)19(20)12-29(24)28-21/h2-9,12,16H,10-11,13H2,1H3
InChIKeyUWBPEFKFJVARSJ-UHFFFAOYSA-N
XLogP5.87
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503931
6-(3-chlorophenyl)-2-ethyl-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503930
2-(methoxymethyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503870
3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504133
6-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503909
6-(furan-2-yl)-2-(methoxymethyl)-3-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503779
8-(3-chlorophenyl)-2-(methoxymethyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585169
3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504132
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503619
3-(3,4-dimethoxyphenyl)-2-ethyl-6-(2-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503952
6-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503874

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66503915) is 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is COCc1nn2cc3c(nc2c1-c1ccc(Br)cc1)CC(c1cccc(Cl)c1)CC3=O.
What is the InChIKey of 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is UWBPEFKFJVARSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O2/c1-31-13-21-23(14-5-7-17(25)8-6-14)24-27-20-10-16(15-3-2-4-18(26)9-15)11-22(30)19(20)12-29(24)28-21/h2-9,12,16H,10-11,13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 496.79 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66503915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).